PubChemLite - 36996-41-5 (C27H35N3O8S)

Structural Information

Molecular Formula

SMILES

CCN(CC)CC(CN1C(=O)C2=CC(=C(C=C2NC1=S)OC)OC)OC(=O)C3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C27H35N3O8S/c1-8-29(9-2)14-17(38-26(32)16-10-22(35-5)24(37-7)23(11-16)36-6)15-30-25(31)18-12-20(33-3)21(34-4)13-19(18)28-27(30)39/h10-13,17H,8-9,14-15H2,1-7H3,(H,28,39)

InChIKey

QTIPYTGLXVVXLH-UHFFFAOYSA-N

Compound name

[1-(diethylamino)-3-(6,7-dimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propan-2-yl] 3,4,5-trimethoxybenzoate

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]+	562.22178	231.9
[M+Na]+	584.20372	237.1
[M-H]-	560.20722	236.5
[M+NH4]+	579.24832	234.6
[M+K]+	600.17766	235.0
[M+H-H2O]+	544.21176	220.9
[M+HCOO]-	606.21270	243.2
[M+CH3COO]-	620.22835	258.5
[M+Na-2H]-	582.18917	228.2
[M]+	561.21395	246.7
[M]-	561.21505	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

562.22178

231.9

[M+Na]+

584.20372

237.1

[M-H]-

560.20722

236.5

[M+NH4]+

579.24832

234.6

[M+K]+

600.17766

235.0

[M+H-H2O]+

544.21176

220.9

[M+HCOO]-

606.21270

243.2

[M+CH3COO]-

620.22835

258.5

[M+Na-2H]-

582.18917

228.2

[M]+

561.21395

246.7

[M]-

561.21505

246.7

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

36996-41-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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