PubChemLite - Ci-996 (C27H22F3N7O3)

Structural Information

Molecular Formula

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

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]+	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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Ci-996

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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