PubChemLite - Chembl261952 (C37H45N5O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)C3=CN=CC=C3)CO)S(=O)(=O)C4=CC=C(C=C4)N

InChI

InChI=1S/C37H45N5O5S/c1-27(2)25-42(48(46,47)33-20-18-31(38)19-21-33)32(26-43)17-9-10-23-40-37(45)35(41-36(44)30-16-11-22-39-24-30)34(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-8,11-16,18-22,24,27,32,34-35,43H,9-10,17,23,25-26,38H2,1-2H3,(H,40,45)(H,41,44)/t32-,35-/m0/s1

InChIKey

ATZYNQDVPDSIJF-SHUZPENHSA-N

Compound name

N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-3-carboxamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	672.32143	252.9
[M+Na]+	694.30337	246.6
[M-H]-	670.30687	259.9
[M+NH4]+	689.34797	247.4
[M+K]+	710.27731	243.8
[M+H-H2O]+	654.31141	240.1
[M+HCOO]-	716.31235	262.0
[M+CH3COO]-	730.32800	280.1
[M+Na-2H]-	692.28882	251.1
[M]+	671.31360	252.9
[M]-	671.31470	252.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

672.32143

252.9

[M+Na]+

694.30337

246.6

[M-H]-

670.30687

259.9

[M+NH4]+

689.34797

247.4

[M+K]+

710.27731

243.8

[M+H-H2O]+

654.31141

240.1

[M+HCOO]-

716.31235

262.0

[M+CH3COO]-

730.32800

280.1

[M+Na-2H]-

692.28882

251.1

[M]+

671.31360

252.9

[M]-

671.31470

252.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl261952

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe