PubChemLite - Zelasudil (C22H21F2N7O)

Structural Information

Molecular Formula

SMILES

CN1C(=NC(=N1)C2=CC=C(C=C2)C(=O)NCC(F)F)NC3=C(C4=C(C=C3)NN=C4)C5CC5

InChI

InChI=1S/C22H21F2N7O/c1-31-22(27-17-9-8-16-15(10-26-29-16)19(17)12-2-3-12)28-20(30-31)13-4-6-14(7-5-13)21(32)25-11-18(23)24/h4-10,12,18H,2-3,11H2,1H3,(H,25,32)(H,26,29)(H,27,28,30)

InChIKey

HSZPZEGJQCFGDE-UHFFFAOYSA-N

Compound name

4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-(2,2-difluoroethyl)benzamide

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]+	438.18483	199.3
[M+Na]+	460.16677	209.2
[M-H]-	436.17027	204.7
[M+NH4]+	455.21137	201.0
[M+K]+	476.14071	198.6
[M+H-H2O]+	420.17481	187.9
[M+HCOO]-	482.17575	216.1
[M+CH3COO]-	496.19140	206.4
[M+Na-2H]-	458.15222	198.3
[M]+	437.17700	200.6
[M]-	437.17810	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.18483

199.3

[M+Na]+

460.16677

209.2

[M-H]-

436.17027

204.7

[M+NH4]+

455.21137

201.0

[M+K]+

476.14071

198.6

[M+H-H2O]+

420.17481

187.9

[M+HCOO]-

482.17575

216.1

[M+CH3COO]-

496.19140

206.4

[M+Na-2H]-

458.15222

198.3

[M]+

437.17700

200.6

[M]-

437.17810

200.6

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

Zelasudil

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe