PubChemLite - Schembl6225507 (C30H24N2O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(C(=O)O)NC(=O)C2=CC=CC=C2SSC3=CC=CC=C3C(=O)NC(C4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C30H24N2O6S2/c33-27(31-25(29(35)36)19-11-3-1-4-12-19)21-15-7-9-17-23(21)39-40-24-18-10-8-16-22(24)28(34)32-26(30(37)38)20-13-5-2-6-14-20/h1-18,25-26H,(H,31,33)(H,32,34)(H,35,36)(H,37,38)

InChIKey

WJWSOVCRXUXCAI-UHFFFAOYSA-N

Compound name

2-[[2-[[2-[[carboxy(phenyl)methyl]carbamoyl]phenyl]disulfanyl]benzoyl]amino]-2-phenylacetic 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]+	573.11488	227.8
[M+Na]+	595.09682	226.1
[M-H]-	571.10032	234.6
[M+NH4]+	590.14142	227.6
[M+K]+	611.07076	220.5
[M+H-H2O]+	555.10486	217.5
[M+HCOO]-	617.10580	233.5
[M+CH3COO]-	631.12145	250.0
[M+Na-2H]-	593.08227	226.1
[M]+	572.10705	227.7
[M]-	572.10815	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.11488

227.8

[M+Na]+

595.09682

226.1

[M-H]-

571.10032

234.6

[M+NH4]+

590.14142

227.6

[M+K]+

611.07076

220.5

[M+H-H2O]+

555.10486

217.5

[M+HCOO]-

617.10580

233.5

[M+CH3COO]-

631.12145

250.0

[M+Na-2H]-

593.08227

226.1

[M]+

572.10705

227.7

[M]-

572.10815

227.7

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

Schembl6225507

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe