Metabolite N-desalkyl delavirdine

Name

N-desalkyl delavirdine

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

TV9X4GSK6W

CAS number

Not Available

Weight

Average: 414.481
Monoisotopic: 414.14740929

Chemical Formula

C₁₉H₂₂N₆O₃S

InChI Key

MTEFFPTUUPAKOV-UHFFFAOYSA-N

InChI

InChI=1S/C19H22N6O3S/c1-29(27,28)23-14-4-5-16-13(11-14)12-17(22-16)19(26)25-9-7-24(8-10-25)18-15(20)3-2-6-21-18/h2-6,11-12,22-23H,7-10,20H2,1H3

IUPAC Name

N-{2-[4-(3-aminopyridin-2-yl)piperazine-1-carbonyl]-1H-indol-5-yl}methanesulfonamide

SMILES

CS(=O)(=O)NC1=CC=C2NC(=CC2=C1)C(=O)N1CCN(CC1)C1=C(N)C=CC=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-000i-0829000000-a9356e42cf6fe0142a96
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0000900000-d9effdc3db37fa688934
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-2016900000-8b99d2d4092a30bd80f4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014r-0029700000-82857eac6e209482819c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0759000000-f1e65eaeeff324b0ea2e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03dj-0039400000-d189a927affcebd53a02
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a6s-2129000000-06d48cf434a3f188366d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	223.314624	predicted	DarkChem Lite v0.1.0
[M-H]-	187.75542	predicted	DeepCCS 1.0 (2019)
[M+H]+	224.156324	predicted	DarkChem Lite v0.1.0
[M+H]+	190.11342	predicted	DeepCCS 1.0 (2019)
[M+Na]+	222.845524	predicted	DarkChem Lite v0.1.0
[M+Na]+	196.48878	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties