Chembl3526620 (C22H25N3O6S2)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)OC)N=C1COC3=CC=C(C=C3)CC(C(=O)O)SSCC(C(=O)O)N

InChI

InChI=1S/C22H25N3O6S2/c1-25-18-10-15(30-2)7-8-17(18)24-20(25)11-31-14-5-3-13(4-6-14)9-19(22(28)29)33-32-12-16(23)21(26)27/h3-8,10,16,19H,9,11-12,23H2,1-2H3,(H,26,27)(H,28,29)

InChIKey

SCMSCMPJBXGKLP-UHFFFAOYSA-N

Compound name

2-[(2-amino-2-carboxyethyl)disulfanyl]-3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]propanoic 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]+	492.125746	209.3
[M+Na]+	514.107688	213.6
[M-H]-	490.111194	210.7
[M+NH4]+	509.152293	215.0
[M+K]+	530.081628	208.7
[M+H-H2O]+	474.115730	201.9
[M+HCOO]-	536.116671	214.7
[M+CH3COO]-	550.132321	234.8
[M+Na-2H]-	512.093136	205.9
[M]+	491.11792142	217.4
[M]-	491.11901858	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.125746

209.3

[M+Na]+

514.107688

213.6

[M-H]-

490.111194

210.7

[M+NH4]+

509.152293

215.0

[M+K]+

530.081628

208.7

[M+H-H2O]+

474.115730

201.9

[M+HCOO]-

536.116671

214.7

[M+CH3COO]-

550.132321

234.8

[M+Na-2H]-

512.093136

205.9

[M]+

491.11792142

217.4

[M]-

491.11901858

217.4

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

Chembl3526620

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe