PubChemLite - Schembl14032459 (C31H28N4O5S2)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)N[C@@H](CC4=CC=C(C=C4)/C=C\5/C(=O)NC(=S)S5)C(=O)O)N=C2C6=COC=C6

InChI

InChI=1S/C31H28N4O5S2/c36-28(33-24(30(38)39)14-18-6-8-19(9-7-18)15-26-29(37)34-31(41)42-26)20-10-11-25-23(16-20)32-27(21-12-13-40-17-21)35(25)22-4-2-1-3-5-22/h6-13,15-17,22,24H,1-5,14H2,(H,33,36)(H,38,39)(H,34,37,41)/b26-15-/t24-/m0/s1

InChIKey

VXHWNQSNBKVORA-NMKJEIPESA-N

Compound name

(2S)-2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]propanoic acid

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]+	601.15738	234.6
[M+Na]+	623.13932	238.6
[M-H]-	599.14282	246.1
[M+NH4]+	618.18392	237.3
[M+K]+	639.11326	233.1
[M+H-H2O]+	583.14736	230.0
[M+HCOO]-	645.14830	237.7
[M+CH3COO]-	659.16395	239.2
[M+Na-2H]-	621.12477	225.5
[M]+	600.14955	234.9
[M]-	600.15065	234.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.15738

234.6

[M+Na]+

623.13932

238.6

[M-H]-

599.14282

246.1

[M+NH4]+

618.18392

237.3

[M+K]+

639.11326

233.1

[M+H-H2O]+

583.14736

230.0

[M+HCOO]-

645.14830

237.7

[M+CH3COO]-

659.16395

239.2

[M+Na-2H]-

621.12477

225.5

[M]+

600.14955

234.9

[M]-

600.15065

234.9

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

Schembl14032459

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe