PubChemLite - 3-{2-[2-(2-carboxy-1-methyl-ethylcarbamoyl)-phenyldisulfanyl]-benzoylamino}-butyric acid (C22H24N2O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H24N2O6S2/c1-13(11-19(25)26)23-21(29)15-7-3-5-9-17(15)31-32-18-10-6-4-8-16(18)22(30)24-14(2)12-20(27)28/h3-10,13-14H,11-12H2,1-2H3,(H,23,29)(H,24,30)(H,25,26)(H,27,28)

InChIKey

RLYIGMDXTWDCGH-UHFFFAOYSA-N

Compound name

3-[[2-[[2-(1-carboxypropan-2-ylcarbamoyl)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.

3-{2-[2-(2-carboxy-1-methyl-ethylcarbamoyl)-phenyldisulfanyl]-benzoylamino}-butyric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe