PubChemLite - Solcitinib (C22H23N5O2)

Structural Information

Molecular Formula

SMILES

CC1(CN(C1)C(=O)C2=CC=C(C=C2)C3=CC=CC4=NC(=NN43)NC(=O)C5CC5)C

InChI

InChI=1S/C22H23N5O2/c1-22(2)12-26(13-22)20(29)16-10-6-14(7-11-16)17-4-3-5-18-23-21(25-27(17)18)24-19(28)15-8-9-15/h3-7,10-11,15H,8-9,12-13H2,1-2H3,(H,24,25,28)

InChIKey

MPYACSQFXVMWNO-UHFFFAOYSA-N

Compound name

N-[5-[4-(3,3-dimethylazetidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]cyclopropanecarboxamide

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]+	390.19246	202.5
[M+Na]+	412.17440	210.7
[M-H]-	388.17790	210.9
[M+NH4]+	407.21900	202.2
[M+K]+	428.14834	207.1
[M+H-H2O]+	372.18244	187.4
[M+HCOO]-	434.18338	218.7
[M+CH3COO]-	448.19903	210.0
[M+Na-2H]-	410.15985	202.4
[M]+	389.18463	214.0
[M]-	389.18573	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.19246

202.5

[M+Na]+

412.17440

210.7

[M-H]-

388.17790

210.9

[M+NH4]+

407.21900

202.2

[M+K]+

428.14834

207.1

[M+H-H2O]+

372.18244

187.4

[M+HCOO]-

434.18338

218.7

[M+CH3COO]-

448.19903

210.0

[M+Na-2H]-

410.15985

202.4

[M]+

389.18463

214.0

[M]-

389.18573

214.0

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

Solcitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe