Cvn766 (C20H21F3N8O)

Structural Information

Molecular Formula

SMILES

CCC1=NC(=CN=C1N[C@H]2CCC[C@@H]2NC(=O)C3=C(C=CC=N3)N4N=CC=N4)C(F)(F)F

InChI

InChI=1S/C20H21F3N8O/c1-2-12-18(25-11-16(28-12)20(21,22)23)29-13-5-3-6-14(13)30-19(32)17-15(7-4-8-24-17)31-26-9-10-27-31/h4,7-11,13-14H,2-3,5-6H2,1H3,(H,25,29)(H,30,32)/t13-,14-/m0/s1

InChIKey

UFGCLPDMIZHEED-KBPBESRZSA-N

Compound name

N-[(1S,2S)-2-[[3-ethyl-5-(trifluoromethyl)pyrazin-2-yl]amino]cyclopentyl]-3-(triazol-2-yl)pyridine-2-carboxamide

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]+	447.186326	199.3
[M+Na]+	469.168268	205.5
[M-H]-	445.171774	201.9
[M+NH4]+	464.212873	202.7
[M+K]+	485.142208	198.5
[M+H-H2O]+	429.176310	184.1
[M+HCOO]-	491.177251	211.6
[M+CH3COO]-	505.192901	205.3
[M+Na-2H]-	467.153716	198.5
[M]+	446.17850142	194.2
[M]-	446.17959858	194.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.186326

199.3

[M+Na]+

469.168268

205.5

[M-H]-

445.171774

201.9

[M+NH4]+

464.212873

202.7

[M+K]+

485.142208

198.5

[M+H-H2O]+

429.176310

184.1

[M+HCOO]-

491.177251

211.6

[M+CH3COO]-

505.192901

205.3

[M+Na-2H]-

467.153716

198.5

[M]+

446.17850142

194.2

[M]-

446.17959858

194.2

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

Cvn766

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe