CID 70689379

Hn 65021

Structural Information

Molecular Formula
C27H29ClN6O5
SMILES
CCCCC1=NC(=C(N1C(C)(C2=CC=C(C=C2)CC3=CC=CC=C3C4=NNN=N4)OC(=O)OCC)C(=O)O)Cl
InChI
InChI=1S/C27H29ClN6O5/c1-4-6-11-21-29-23(28)22(25(35)36)34(21)27(3,39-26(37)38-5-2)19-14-12-17(13-15-19)16-18-9-7-8-10-20(18)24-30-32-33-31-24/h7-10,12-15H,4-6,11,16H2,1-3H3,(H,35,36)(H,30,31,32,33)
InChIKey
AURIMXYPFAHNPS-UHFFFAOYSA-N
Compound name
2-butyl-5-chloro-3-[1-ethoxycarbonyloxy-1-[4-[[2-(2H-tetrazol-5-yl)phenyl]methyl]phenyl]ethyl]imidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

552.1888 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.19608 226.8
[M+Na]+ 575.17802 233.2
[M-H]- 551.18152 231.4
[M+NH4]+ 570.22262 225.9
[M+K]+ 591.15196 226.6
[M+H-H2O]+ 535.18606 214.5
[M+HCOO]- 597.18700 233.9
[M+CH3COO]- 611.20265 242.0
[M+Na-2H]- 573.16347 223.2
[M]+ 552.18825 234.5
[M]- 552.18935 234.5
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

No patent data available for this compound.