PubChemLite - 1215197-37-7 (C18H19F3N4O3)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)C[C@@H](C(=O)NC2=NC=C(C=C2)C(=O)O)N3C=C(N=C3)C(F)(F)F

InChI

InChI=1S/C18H19F3N4O3/c19-18(20,21)14-9-25(10-23-14)13(7-11-3-1-2-4-11)16(26)24-15-6-5-12(8-22-15)17(27)28/h5-6,8-11,13H,1-4,7H2,(H,27,28)(H,22,24,26)/t13-/m0/s1

InChIKey

GKMLFBRLRVQVJO-ZDUSSCGKSA-N

Compound name

6-[[(2S)-3-cyclopentyl-2-[4-(trifluoromethyl)imidazol-1-yl]propanoyl]amino]pyridine-3-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]+	397.14821	186.5
[M+Na]+	419.13015	190.4
[M-H]-	395.13365	187.5
[M+NH4]+	414.17475	195.2
[M+K]+	435.10409	186.5
[M+H-H2O]+	379.13819	174.7
[M+HCOO]-	441.13913	198.5
[M+CH3COO]-	455.15478	217.7
[M+Na-2H]-	417.11560	183.0
[M]+	396.14038	180.4
[M]-	396.14148	180.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.14821

186.5

[M+Na]+

419.13015

190.4

[M-H]-

395.13365

187.5

[M+NH4]+

414.17475

195.2

[M+K]+

435.10409

186.5

[M+H-H2O]+

379.13819

174.7

[M+HCOO]-

441.13913

198.5

[M+CH3COO]-

455.15478

217.7

[M+Na-2H]-

417.11560

183.0

[M]+

396.14038

180.4

[M]-

396.14148

180.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1215197-37-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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