Metabolite Amrubicin Met A

Name

Amrubicin Met A

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 351.358
Monoisotopic: 351.110672651

Chemical Formula

C₂₀H₁₇NO₅

InChI Key

GLSQFJSFBWVKBD-HXUWFJFHSA-N

InChI

InChI=1S/C20H17NO5/c1-9(22)20(21)7-6-12-13(8-20)19(26)15-14(18(12)25)16(23)10-4-2-3-5-11(10)17(15)24/h2-5,25-26H,6-8,21H2,1H3/t20-/m1/s1

IUPAC Name

(8R)-8-acetyl-8-amino-6,11-dihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

SMILES

CC(=O)[C@@]1(N)CCC2=C(C1)C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0009000000-43306c1af09ed39faad4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0009000000-ad41230c1c1721632760
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ko-0098000000-9524277f18cc40fc18e5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kai-0019000000-1a5277ba0404355a4702
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-05o0-0192000000-71ddfc594e5651a8ae34
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0603-0197000000-88888620c30073a977a8

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	177.12965	predicted	DeepCCS 1.0 (2019)
[M+H]+	179.48766	predicted	DeepCCS 1.0 (2019)
[M+Na]+	185.58081	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties