PubChemLite - Chembl90333 (C22H24N2O6S2)

Structural Information

Molecular Formula

SMILES

CSC1=CC(=C(C=C1)NC(=O)CCCCC(=O)NC2=C(C=C(C=C2)SC)C(=O)O)C(=O)O

InChI

InChI=1S/C22H24N2O6S2/c1-31-13-7-9-17(15(11-13)21(27)28)23-19(25)5-3-4-6-20(26)24-18-10-8-14(32-2)12-16(18)22(29)30/h7-12H,3-6H2,1-2H3,(H,23,25)(H,24,26)(H,27,28)(H,29,30)

InChIKey

YCVKJHWZLCIHFD-UHFFFAOYSA-N

Compound name

2-[[6-(2-carboxy-4-methylsulfanylanilino)-6-oxohexanoyl]amino]-5-methylsulfanylbenzoic 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	209.5
[M-H]-	475.10029	210.0
[M+NH4]+	494.14139	213.5
[M+K]+	515.07073	203.5
[M+H-H2O]+	459.10483	199.1
[M+HCOO]-	521.10577	215.2
[M+CH3COO]-	535.12142	235.6
[M+Na-2H]-	497.08224	203.7
[M]+	476.10702	212.1
[M]-	476.10812	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.11485

208.1

[M+Na]+

499.09679

209.5

[M-H]-

475.10029

210.0

[M+NH4]+

494.14139

213.5

[M+K]+

515.07073

203.5

[M+H-H2O]+

459.10483

199.1

[M+HCOO]-

521.10577

215.2

[M+CH3COO]-

535.12142

235.6

[M+Na-2H]-

497.08224

203.7

[M]+

476.10702

212.1

[M]-

476.10812

212.1

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

Chembl90333

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe