PubChemLite - Schembl8376868 (C28H20N2O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)C(=O)O)SSC3=CC=CC=C3C(=O)NC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C28H20N2O6S2/c31-25(29-19-13-9-17(10-14-19)27(33)34)21-5-1-3-7-23(21)37-38-24-8-4-2-6-22(24)26(32)30-20-15-11-18(12-16-20)28(35)36/h1-16H,(H,29,31)(H,30,32)(H,33,34)(H,35,36)

InChIKey

CKRWWDCNMSOYHV-UHFFFAOYSA-N

Compound name

4-[[2-[[2-[(4-carboxyphenyl)carbamoyl]phenyl]disulfanyl]benzoyl]amino]benzoic 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]+	545.08358	222.4
[M+Na]+	567.06552	224.0
[M-H]-	543.06902	230.3
[M+NH4]+	562.11012	224.1
[M+K]+	583.03946	217.3
[M+H-H2O]+	527.07356	212.1
[M+HCOO]-	589.07450	230.7
[M+CH3COO]-	603.09015	245.5
[M+Na-2H]-	565.05097	221.6
[M]+	544.07575	223.5
[M]-	544.07685	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.08358

222.4

[M+Na]+

567.06552

224.0

[M-H]-

543.06902

230.3

[M+NH4]+

562.11012

224.1

[M+K]+

583.03946

217.3

[M+H-H2O]+

527.07356

212.1

[M+HCOO]-

589.07450

230.7

[M+CH3COO]-

603.09015

245.5

[M+Na-2H]-

565.05097

221.6

[M]+

544.07575

223.5

[M]-

544.07685

223.5

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

Schembl8376868

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe