PubChemLite - Chembl220076 (C32H38N4O7S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CN(C(=O)O2)C3=CC=C(C=C3)C(=O)C)O)S(=O)(=O)C4=CC=C(C=C4)N

InChI

InChI=1S/C32H38N4O7S/c1-21(2)18-35(44(41,42)27-15-11-25(33)12-16-27)19-29(38)28(17-23-7-5-4-6-8-23)34-31(39)30-20-36(32(40)43-30)26-13-9-24(10-14-26)22(3)37/h4-16,21,28-30,38H,17-20,33H2,1-3H3,(H,34,39)/t28-,29+,30-/m0/s1

InChIKey

OFOGUJVQCJTBKJ-JBOQNHBVSA-N

Compound name

(5S)-3-(4-acetylphenyl)-N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-oxo-1,3-oxazolidine-5-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]+	623.25338	245.1
[M+Na]+	645.23532	242.6
[M-H]-	621.23882	255.0
[M+NH4]+	640.27992	243.1
[M+K]+	661.20926	242.3
[M+H-H2O]+	605.24336	235.0
[M+HCOO]-	667.24430	253.7
[M+CH3COO]-	681.25995	270.5
[M+Na-2H]-	643.22077	239.7
[M]+	622.24555	247.3
[M]-	622.24665	247.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.25338

245.1

[M+Na]+

645.23532

242.6

[M-H]-

621.23882

255.0

[M+NH4]+

640.27992

243.1

[M+K]+

661.20926

242.3

[M+H-H2O]+

605.24336

235.0

[M+HCOO]-

667.24430

253.7

[M+CH3COO]-

681.25995

270.5

[M+Na-2H]-

643.22077

239.7

[M]+

622.24555

247.3

[M]-

622.24665

247.3

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

Chembl220076

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe