PubChemLite - Jnj-55308942 (C17H12F5N7O)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC2=C(CN1C(=O)C3=C(C(=NC=C3)C(F)(F)F)F)N=NN2C4=NC=C(C=N4)F

InChI

InChI=1S/C17H12F5N7O/c1-8-4-12-11(26-27-29(12)16-24-5-9(18)6-25-16)7-28(8)15(30)10-2-3-23-14(13(10)19)17(20,21)22/h2-3,5-6,8H,4,7H2,1H3/t8-/m0/s1

InChIKey

LMDWZBQISRTEBH-QMMMGPOBSA-N

Compound name

[(6S)-1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[3-fluoro-2-(trifluoromethyl)pyridin-4-yl]methanone

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]+	426.10964	187.5
[M+Na]+	448.09158	195.0
[M+NH4]+	443.13618	187.9
[M+K]+	464.06552	193.3
[M-H]-	424.09508	182.1
[M+Na-2H]-	446.07703	189.6
[M]+	425.10181	186.5
[M]-	425.10291	186.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.10964

187.5

[M+Na]+

448.09158

195.0

[M+NH4]+

443.13618

187.9

[M+K]+

464.06552

193.3

[M-H]-

424.09508

182.1

[M+Na-2H]-

446.07703

189.6

[M]+

425.10181

186.5

[M]-

425.10291

186.5

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

Jnj-55308942

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe