PubChemLite - Chembl186731 (C30H35N5O4S)

Structural Information

Molecular Formula

SMILES

CCCOC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C5=CC=CC=C5)N)OCCC

InChI

InChI=1S/C30H35N5O4S/c1-3-18-38-27-20-25-26(21-28(27)39-19-4-2)32-30(33-29(25)31)34-14-16-35(17-15-34)40(36,37)24-12-10-23(11-13-24)22-8-6-5-7-9-22/h5-13,20-21H,3-4,14-19H2,1-2H3,(H2,31,32,33)

InChIKey

KXPUEITXEVAXKS-UHFFFAOYSA-N

Compound name

2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]-6,7-dipropoxyquinazolin-4-amine

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]+	562.24825	237.2
[M+Na]+	584.23019	241.6
[M-H]-	560.23369	243.4
[M+NH4]+	579.27479	235.8
[M+K]+	600.20413	233.6
[M+H-H2O]+	544.23823	223.1
[M+HCOO]-	606.23917	243.3
[M+CH3COO]-	620.25482	240.7
[M+Na-2H]-	582.21564	237.6
[M]+	561.24042	238.6
[M]-	561.24152	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.24825

237.2

[M+Na]+

584.23019

241.6

[M-H]-

560.23369

243.4

[M+NH4]+

579.27479

235.8

[M+K]+

600.20413

233.6

[M+H-H2O]+

544.23823

223.1

[M+HCOO]-

606.23917

243.3

[M+CH3COO]-

620.25482

240.7

[M+Na-2H]-

582.21564

237.6

[M]+

561.24042

238.6

[M]-

561.24152

238.6

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

Chembl186731

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe