Ns00117752 (C22H23N3O8S)

Structural Information

Molecular Formula

SMILES

COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)OS(=O)(=O)O)C#C)OCCOC

InChI

InChI=1S/C22H23N3O8S/c1-4-15-11-16(5-6-19(15)33-34(26,27)28)25-22-17-12-20(31-9-7-29-2)21(32-10-8-30-3)13-18(17)23-14-24-22/h1,5-6,11-14H,7-10H2,2-3H3,(H,23,24,25)(H,26,27,28)

InChIKey

WBMXSWDFNCZNQR-UHFFFAOYSA-N

Compound name

[4-[[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]amino]-2-ethynylphenyl] hydrogen sulfate

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]+	490.127846	214.8
[M+Na]+	512.109788	222.8
[M-H]-	488.113294	215.6
[M+NH4]+	507.154393	218.2
[M+K]+	528.083728	218.3
[M+H-H2O]+	472.117830	198.7
[M+HCOO]-	534.118771	222.4
[M+CH3COO]-	548.134421	238.0
[M+Na-2H]-	510.095236	216.8
[M]+	489.12002142	218.9
[M]-	489.12111858	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.127846

214.8

[M+Na]+

512.109788

222.8

[M-H]-

488.113294

215.6

[M+NH4]+

507.154393

218.2

[M+K]+

528.083728

218.3

[M+H-H2O]+

472.117830

198.7

[M+HCOO]-

534.118771

222.4

[M+CH3COO]-

548.134421

238.0

[M+Na-2H]-

510.095236

216.8

[M]+

489.12002142

218.9

[M]-

489.12111858

218.9

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

Ns00117752

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe