CID 9828975

Ci-996

Structural Information

Molecular Formula
C27H22F3N7O3
SMILES
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)N5C=CC=C5C(=O)C(F)(F)F
InChI
InChI=1S/C27H22F3N7O3/c1-2-6-21-31-25(36-14-5-9-20(36)23(38)27(28,29)30)22(26(39)40)37(21)15-16-10-12-17(13-11-16)18-7-3-4-8-19(18)24-32-34-35-33-24/h3-5,7-14H,2,6,15H2,1H3,(H,39,40)(H,32,33,34,35)
InChIKey
MGSBGAVGFLLRDU-UHFFFAOYSA-N
Compound name
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

76
Patents

549.17365 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 550.18093 219.1
[M+Na]+ 572.16287 227.2
[M-H]- 548.16637 223.9
[M+NH4]+ 567.20747 218.1
[M+K]+ 588.13681 218.8
[M+H-H2O]+ 532.17091 205.4
[M+HCOO]- 594.17185 228.3
[M+CH3COO]- 608.18750 224.3
[M+Na-2H]- 570.14832 212.4
[M]+ 549.17310 219.5
[M]- 549.17420 219.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe