Metabolite Monomethyl Auristatin-F M2 Metabolite

Name

Monomethyl Auristatin-F M2 Metabolite

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 717.949
Monoisotopic: 717.467664009

Chemical Formula

C₃₈H₆₃N₅O₈

InChI Key

RLEINRCQCKOBDC-UHFFFAOYSA-N

InChI

InChI=1S/C38H63N5O8/c1-11-24(6)33(42(8)37(47)32(23(4)5)41-36(46)31(39)22(2)3)29(50-9)21-30(44)43-19-15-18-28(43)34(51-10)25(7)35(45)40-27(38(48)49)20-26-16-13-12-14-17-26/h12-14,16-17,22-25,27-29,31-34H,11,15,18-21,39H2,1-10H3,(H,40,45)(H,41,46)(H,48,49)

IUPAC Name

2-{2-[(1-{4-[2-(2-amino-3-methylbutanamido)-N,3-dimethylbutanamido]-3-methoxy-5-methylheptanoyl}pyrrolidin-2-yl)(methoxy)methyl]propanamido}-3-phenylpropanoic acid

SMILES

CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(CC1=CC=CC=C1)C(O)=O)OC)N(C)C(=O)C(NC(=O)C(N)C(C)C)C(C)C

Reactions

Belantamab mafodotin

Monomethyl Auristatin-F

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fk9-2519345500-88fd0e1e648a6d4021e3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-015a-1116902100-37b737b91568f2561eb0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-2903220000-979eadb57705def86c7c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-2902012000-a97040041260b77f06b4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a6r-9507311100-ed1357455e2f3b634435
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-4319328200-e3674c7ca170dbcca0b3

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	256.57346	predicted	DeepCCS 1.0 (2019)
[M+H]+	258.39838	predicted	DeepCCS 1.0 (2019)
[M+Na]+	264.00418	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0129 mg/mL	ALOGPS
logP	0.89	ALOGPS
logP	1.01	Chemaxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.61	Chemaxon
pKa (Strongest Basic)	8.21	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	9	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	180.6 Å²	Chemaxon
Rotatable Bond Count	20	Chemaxon
Refractivity	193.73 m³·mol^-1	Chemaxon
Polarizability	79.41 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite Monomethyl Auristatin-F M2 Metabolite

Structure for Monomethyl Auristatin-F M2 Metabolite

Collision Cross Sections (CCS)