PubChemLite - Chembl3527595 (C25H29N3O9S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)N=C1COC4=CC=C(C=C4)CC(C(=O)N)SC

InChI

InChI=1S/C25H29N3O9S/c1-28-16-10-14(36-25-21(31)19(29)20(30)22(37-25)24(33)34)7-8-15(16)27-18(28)11-35-13-5-3-12(4-6-13)9-17(38-2)23(26)32/h3-8,10,17,19-22,25,29-31H,9,11H2,1-2H3,(H2,26,32)(H,33,34)/t17?,19-,20-,21+,22-,25+/m0/s1

InChIKey

XIJFKAARBURGKF-JTBKRVEUSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[2-[[4-(3-amino-2-methylsulfanyl-3-oxopropyl)phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic 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]+	548.16978	223.2
[M+Na]+	570.15172	226.2
[M-H]-	546.15522	226.5
[M+NH4]+	565.19632	223.5
[M+K]+	586.12566	224.5
[M+H-H2O]+	530.15976	215.0
[M+HCOO]-	592.16070	227.5
[M+CH3COO]-	606.17635	246.6
[M+Na-2H]-	568.13717	217.6
[M]+	547.16195	228.4
[M]-	547.16305	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.16978

223.2

[M+Na]+

570.15172

226.2

[M-H]-

546.15522

226.5

[M+NH4]+

565.19632

223.5

[M+K]+

586.12566

224.5

[M+H-H2O]+

530.15976

215.0

[M+HCOO]-

592.16070

227.5

[M+CH3COO]-

606.17635

246.6

[M+Na-2H]-

568.13717

217.6

[M]+

547.16195

228.4

[M]-

547.16305

228.4

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

Chembl3527595

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe