PubChemLite - 36996-42-6 (C27H33N3O9S)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)C(=O)OC(CN2CCOCC2)CN3C(=O)C4=CC(=C(C=C4NC3=S)OC)OC

InChI

InChI=1S/C27H33N3O9S/c1-33-20-12-18-19(13-21(20)34-2)28-27(40)30(25(18)31)15-17(14-29-6-8-38-9-7-29)39-26(32)16-10-22(35-3)24(37-5)23(11-16)36-4/h10-13,17H,6-9,14-15H2,1-5H3,(H,28,40)

InChIKey

UGTAYHRJOABJPF-UHFFFAOYSA-N

Compound name

[1-(6,7-dimethoxy-4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)-3-morpholin-4-ylpropan-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]+	576.20098	233.3
[M+Na]+	598.18292	237.6
[M-H]-	574.18642	238.5
[M+NH4]+	593.22752	231.6
[M+K]+	614.15686	235.8
[M+H-H2O]+	558.19096	221.2
[M+HCOO]-	620.19190	238.4
[M+CH3COO]-	634.20755	253.5
[M+Na-2H]-	596.16837	229.9
[M]+	575.19315	243.1
[M]-	575.19425	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.20098

233.3

[M+Na]+

598.18292

237.6

[M-H]-

574.18642

238.5

[M+NH4]+

593.22752

231.6

[M+K]+

614.15686

235.8

[M+H-H2O]+

558.19096

221.2

[M+HCOO]-

620.19190

238.4

[M+CH3COO]-

634.20755

253.5

[M+Na-2H]-

596.16837

229.9

[M]+

575.19315

243.1

[M]-

575.19425

243.1

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

36996-42-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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