PubChemLite - Varlitinib (C22H19ClN6O2S)

Structural Information

Molecular Formula

SMILES

C[C@@H]1COC(=N1)NC2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=NC=CS5)Cl

InChI

InChI=1S/C22H19ClN6O2S/c1-13-10-31-22(27-13)29-14-2-4-18-16(8-14)21(26-12-25-18)28-15-3-5-19(17(23)9-15)30-11-20-24-6-7-32-20/h2-9,12-13H,10-11H2,1H3,(H,27,29)(H,25,26,28)/t13-/m1/s1

InChIKey

UWXSAYUXVSFDBQ-CYBMUJFWSA-N

Compound name

4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]quinazoline-4,6-diamine

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]+	467.10515	204.5
[M+Na]+	489.08709	215.5
[M-H]-	465.09059	215.5
[M+NH4]+	484.13169	211.9
[M+K]+	505.06103	208.7
[M+H-H2O]+	449.09513	194.5
[M+HCOO]-	511.09607	217.3
[M+CH3COO]-	525.11172	213.9
[M+Na-2H]-	487.07254	205.7
[M]+	466.09732	212.4
[M]-	466.09842	212.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.10515

204.5

[M+Na]+

489.08709

215.5

[M-H]-

465.09059

215.5

[M+NH4]+

484.13169

211.9

[M+K]+

505.06103

208.7

[M+H-H2O]+

449.09513

194.5

[M+HCOO]-

511.09607

217.3

[M+CH3COO]-

525.11172

213.9

[M+Na-2H]-

487.07254

205.7

[M]+

466.09732

212.4

[M]-

466.09842

212.4

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

Varlitinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe