PubChemLite - Fn-1501 (C22H25N9O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)CC2=CC=C(C=C2)NC(=O)C3=C(C=NN3)NC4=NC=NC5=C4C=CN5

InChI

InChI=1S/C22H25N9O/c1-30-8-10-31(11-9-30)13-15-2-4-16(5-3-15)27-22(32)19-18(12-26-29-19)28-21-17-6-7-23-20(17)24-14-25-21/h2-7,12,14H,8-11,13H2,1H3,(H,26,29)(H,27,32)(H2,23,24,25,28)

InChIKey

VXLAKHWYGRKCGI-UHFFFAOYSA-N

Compound name

N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-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]+	432.22548	196.4
[M+Na]+	454.20742	201.7
[M-H]-	430.21092	199.9
[M+NH4]+	449.25202	198.6
[M+K]+	470.18136	192.9
[M+H-H2O]+	414.21546	183.5
[M+HCOO]-	476.21640	208.3
[M+CH3COO]-	490.23205	201.8
[M+Na-2H]-	452.19287	197.5
[M]+	431.21765	191.6
[M]-	431.21875	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.22548

196.4

[M+Na]+

454.20742

201.7

[M-H]-

430.21092

199.9

[M+NH4]+

449.25202

198.6

[M+K]+

470.18136

192.9

[M+H-H2O]+

414.21546

183.5

[M+HCOO]-

476.21640

208.3

[M+CH3COO]-

490.23205

201.8

[M+Na-2H]-

452.19287

197.5

[M]+

431.21765

191.6

[M]-

431.21875

191.6

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

Fn-1501

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe