PubChemLite - Gs-9901 (C22H17ClFN9O)

Structural Information

Molecular Formula

SMILES

C1CC1[C@@H](C2=NC3=C(C=CC(=C3C(=O)N2C4=CN=CC=C4)Cl)F)NC5=NC(=NC(=C5C#N)N)N

InChI

InChI=1S/C22H17ClFN9O/c23-13-5-6-14(24)17-15(13)21(34)33(11-2-1-7-28-9-11)20(30-17)16(10-3-4-10)29-19-12(8-25)18(26)31-22(27)32-19/h1-2,5-7,9-10,16H,3-4H2,(H5,26,27,29,31,32)/t16-/m0/s1

InChIKey

XDSXYMOZKDUASY-INIZCTEOSA-N

Compound name

2,4-diamino-6-[[(S)-(5-chloro-8-fluoro-4-oxo-3-pyridin-3-ylquinazolin-2-yl)-cyclopropylmethyl]amino]pyrimidine-5-carbonitrile

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]+	478.13014	212.8
[M+Na]+	500.11208	228.7
[M-H]-	476.11558	216.0
[M+NH4]+	495.15668	211.0
[M+K]+	516.08602	214.0
[M+H-H2O]+	460.12012	196.7
[M+HCOO]-	522.12106	222.8
[M+CH3COO]-	536.13671	218.0
[M+Na-2H]-	498.09753	214.6
[M]+	477.12231	210.1
[M]-	477.12341	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.13014

212.8

[M+Na]+

500.11208

228.7

[M-H]-

476.11558

216.0

[M+NH4]+

495.15668

211.0

[M+K]+

516.08602

214.0

[M+H-H2O]+

460.12012

196.7

[M+HCOO]-

522.12106

222.8

[M+CH3COO]-

536.13671

218.0

[M+Na-2H]-

498.09753

214.6

[M]+

477.12231

210.1

[M]-

477.12341

210.1

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

Gs-9901

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe