PubChemLite - 850318-90-0 (C24H22N4O5S2)

Structural Information

Molecular Formula

SMILES

C1C(S(=O)(=O)NC1=O)C2=CC=C(C=C2)C[C@@H](C3=NC4=CC=CC=C4N3)NS(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C24H22N4O5S2/c29-23-15-22(35(32,33)28-23)17-12-10-16(11-13-17)14-21(24-25-19-8-4-5-9-20(19)26-24)27-34(30,31)18-6-2-1-3-7-18/h1-13,21-22,27H,14-15H2,(H,25,26)(H,28,29)/t21-,22?/m0/s1

InChIKey

FPVQYSDLOLMLEE-HMTLIYDFSA-N

Compound name

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-[4-(1,1,3-trioxo-1,2-thiazolidin-5-yl)phenyl]ethyl]benzenesulfonamide

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]+	511.11043	215.2
[M+Na]+	533.09237	223.6
[M-H]-	509.09587	223.2
[M+NH4]+	528.13697	222.7
[M+K]+	549.06631	216.1
[M+H-H2O]+	493.10041	208.8
[M+HCOO]-	555.10135	222.9
[M+CH3COO]-	569.11700	222.1
[M+Na-2H]-	531.07782	217.1
[M]+	510.10260	217.6
[M]-	510.10370	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.11043

215.2

[M+Na]+

533.09237

223.6

[M-H]-

509.09587

223.2

[M+NH4]+

528.13697

222.7

[M+K]+

549.06631

216.1

[M+H-H2O]+

493.10041

208.8

[M+HCOO]-

555.10135

222.9

[M+CH3COO]-

569.11700

222.1

[M+Na-2H]-

531.07782

217.1

[M]+

510.10260

217.6

[M]-

510.10370

217.6

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

850318-90-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe