PubChemLite - Chembl3542267 (C22H21ClN4O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)CCNC(C1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)O)Cl)O

InChI

InChI=1S/C22H21ClN4O5S/c1-33(30,31)9-8-24-22(29)20-7-6-19(32-20)13-2-4-17-15(10-13)21(26-12-25-17)27-14-3-5-18(28)16(23)11-14/h2-7,10-12,22,24,28-29H,8-9H2,1H3,(H,25,26,27)

InChIKey

SOEPLYMBUVMPPH-UHFFFAOYSA-N

Compound name

2-chloro-4-[[6-[5-[hydroxy-(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-yl]amino]phenol

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]+	489.09941	210.4
[M+Na]+	511.08135	219.0
[M-H]-	487.08485	218.0
[M+NH4]+	506.12595	216.0
[M+K]+	527.05529	213.4
[M+H-H2O]+	471.08939	202.3
[M+HCOO]-	533.09033	220.1
[M+CH3COO]-	547.10598	218.4
[M+Na-2H]-	509.06680	214.1
[M]+	488.09158	218.4
[M]-	488.09268	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.09941

210.4

[M+Na]+

511.08135

219.0

[M-H]-

487.08485

218.0

[M+NH4]+

506.12595

216.0

[M+K]+

527.05529

213.4

[M+H-H2O]+

471.08939

202.3

[M+HCOO]-

533.09033

220.1

[M+CH3COO]-

547.10598

218.4

[M+Na-2H]-

509.06680

214.1

[M]+

488.09158

218.4

[M]-

488.09268

218.4

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

Chembl3542267

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe