PubChemLite - (+/-)-2-{2-[2-(1-carboxy-propylcarbamoyl)-phenyldisulfanyl]-benzoylamino}-butyric acid (C22H24N2O6S2)

Structural Information

Molecular Formula

SMILES

CCC(C(=O)O)NC(=O)C1=CC=CC=C1SSC2=CC=CC=C2C(=O)NC(CC)C(=O)O

InChI

InChI=1S/C22H24N2O6S2/c1-3-15(21(27)28)23-19(25)13-9-5-7-11-17(13)31-32-18-12-8-6-10-14(18)20(26)24-16(4-2)22(29)30/h5-12,15-16H,3-4H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)

InChIKey

IJRPCQNBEOCWJF-UHFFFAOYSA-N

Compound name

2-[[2-[[2-(1-carboxypropylcarbamoyl)phenyl]disulfanyl]benzoyl]amino]butanoic 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]+	477.11485	208.1
[M+Na]+	499.09679	207.4
[M-H]-	475.10029	209.4
[M+NH4]+	494.14139	212.9
[M+K]+	515.07073	202.7
[M+H-H2O]+	459.10483	199.3
[M+HCOO]-	521.10577	213.3
[M+CH3COO]-	535.12142	234.8
[M+Na-2H]-	497.08224	203.4
[M]+	476.10702	210.3
[M]-	476.10812	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.11485

208.1

[M+Na]+

499.09679

207.4

[M-H]-

475.10029

209.4

[M+NH4]+

494.14139

212.9

[M+K]+

515.07073

202.7

[M+H-H2O]+

459.10483

199.3

[M+HCOO]-

521.10577

213.3

[M+CH3COO]-

535.12142

234.8

[M+Na-2H]-

497.08224

203.4

[M]+

476.10702

210.3

[M]-

476.10812

210.3

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

(+/-)-2-{2-[2-(1-carboxy-propylcarbamoyl)-phenyldisulfanyl]-benzoylamino}-butyric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe