CID 49849772

Losartan n2-glucuronide

Structural Information

Molecular Formula
C28H31ClN6O7
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

compound 2d structure
2
Annotation Hits

0
References

2
Patents

598.1943 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe