PubChemLite - Eprosartan-acyl-glucuronide (C29H46N2O10S)

Structural Information

Molecular Formula

SMILES

CCCCC1NCC(N1CC2CCC(CC2)C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O)/C=C(\CC4CCCS4)/C(=O)O

InChI

InChI=1S/C29H46N2O10S/c1-2-3-6-21-30-14-19(12-18(26(35)36)13-20-5-4-11-42-20)31(21)15-16-7-9-17(10-8-16)28(39)41-29-24(34)22(32)23(33)25(40-29)27(37)38/h12,16-17,19-25,29-30,32-34H,2-11,13-15H2,1H3,(H,35,36)(H,37,38)/b18-12+

InChIKey

VOMKARRYIBSYRO-LDADJPATSA-N

Compound name

6-[4-[[2-butyl-5-[(E)-2-carboxy-3-(thiolan-2-yl)prop-1-enyl]imidazolidin-1-yl]methyl]cyclohexanecarbonyl]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]+	615.29458	238.8
[M+Na]+	637.27652	231.8
[M-H]-	613.28002	238.6
[M+NH4]+	632.32112	235.5
[M+K]+	653.25046	230.4
[M+H-H2O]+	597.28456	233.7
[M+HCOO]-	659.28550	229.8
[M+CH3COO]-	673.30115	250.2
[M+Na-2H]-	635.26197	222.5
[M]+	614.28675	231.7
[M]-	614.28785	231.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.29458

238.8

[M+Na]+

637.27652

231.8

[M-H]-

613.28002

238.6

[M+NH4]+

632.32112

235.5

[M+K]+

653.25046

230.4

[M+H-H2O]+

597.28456

233.7

[M+HCOO]-

659.28550

229.8

[M+CH3COO]-

673.30115

250.2

[M+Na-2H]-

635.26197

222.5

[M]+

614.28675

231.7

[M]-

614.28785

231.7

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

Eprosartan-acyl-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe