PubChemLite - Losartan n2-glucuronide (C28H31ClN6O7)

Structural Information

Molecular Formula

SMILES

CCCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NN(N=N4)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)CO)Cl

InChI

InChI=1S/C28H31ClN6O7/c1-2-3-8-20-30-25(29)19(14-36)34(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)26-31-33-35(32-26)27-23(39)21(37)22(38)24(42-27)28(40)41/h4-7,9-12,21-24,27,36-39H,2-3,8,13-14H2,1H3,(H,40,41)/t21-,22-,23+,24-,27+/m0/s1

InChIKey

NGFMQMUIOUSHGR-RTCYWULBSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-2-yl]-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]+	599.20158	235.7
[M+Na]+	621.18352	241.7
[M-H]-	597.18702	240.9
[M+NH4]+	616.22812	230.0
[M+K]+	637.15746	235.6
[M+H-H2O]+	581.19156	224.1
[M+HCOO]-	643.19250	236.8
[M+CH3COO]-	657.20815	238.9
[M+Na-2H]-	619.16897	226.4
[M]+	598.19375	239.7
[M]-	598.19485	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.20158

235.7

[M+Na]+

621.18352

241.7

[M-H]-

597.18702

240.9

[M+NH4]+

616.22812

230.0

[M+K]+

637.15746

235.6

[M+H-H2O]+

581.19156

224.1

[M+HCOO]-

643.19250

236.8

[M+CH3COO]-

657.20815

238.9

[M+Na-2H]-

619.16897

226.4

[M]+

598.19375

239.7

[M]-

598.19485

239.7

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

Losartan n2-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe