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
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 |