PubChemLite - Bay 3389934 (C26H30ClN5O7S2)

Structural Information

Molecular Formula

SMILES

CCC1=C(C=CC=C1S(=O)(=O)N[C@@H](CNC(=O)C2=CC=C(S2)Cl)C(=O)OCCC3=NC=CN3C)N4CC[C@@H](C4=O)O

InChI

InChI=1S/C26H30ClN5O7S2/c1-3-16-18(32-12-9-19(33)25(32)35)5-4-6-21(16)41(37,38)30-17(15-29-24(34)20-7-8-22(27)40-20)26(36)39-14-10-23-28-11-13-31(23)2/h4-8,11,13,17,19,30,33H,3,9-10,12,14-15H2,1-2H3,(H,29,34)/t17-,19-/m0/s1

InChIKey

UHRIYOJEACOYON-HKUYNNGSSA-N

Compound name

2-(1-methylimidazol-2-yl)ethyl (2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-ethyl-3-[(3S)-3-hydroxy-2-oxopyrrolidin-1-yl]phenyl]sulfonylamino]propanoate

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]+	624.13478	241.2
[M+Na]+	646.11672	245.6
[M-H]-	622.12022	251.2
[M+NH4]+	641.16132	244.9
[M+K]+	662.09066	241.6
[M+H-H2O]+	606.12476	235.9
[M+HCOO]-	668.12570	245.7
[M+CH3COO]-	682.14135	255.4
[M+Na-2H]-	644.10217	235.3
[M]+	623.12695	250.9
[M]-	623.12805	250.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.13478

241.2

[M+Na]+

646.11672

245.6

[M-H]-

622.12022

251.2

[M+NH4]+

641.16132

244.9

[M+K]+

662.09066

241.6

[M+H-H2O]+

606.12476

235.9

[M+HCOO]-

668.12570

245.7

[M+CH3COO]-

682.14135

255.4

[M+Na-2H]-

644.10217

235.3

[M]+

623.12695

250.9

[M]-

623.12805

250.9

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

Bay 3389934

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe