PubChemLite - 37046-98-3 (C28H35N3O9S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H35N3O9S/c1-9-10-30(2)14-17(40-27(33)16-11-19(34-3)23(37-6)20(12-16)35-4)15-31-26(32)18-13-21(36-5)24(38-7)25(39-8)22(18)29-28(31)41/h9,11-13,17H,1,10,14-15H2,2-8H3,(H,29,41)

InChIKey

ODZFAWHWHWDIOJ-UHFFFAOYSA-N

Compound name

[1-[methyl(prop-2-enyl)amino]-3-(6,7,8-trimethoxy-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]+	590.21668	237.0
[M+Na]+	612.19862	242.2
[M-H]-	588.20212	241.7
[M+NH4]+	607.24322	238.4
[M+K]+	628.17256	240.5
[M+H-H2O]+	572.20666	225.9
[M+HCOO]-	634.20760	248.1
[M+CH3COO]-	648.22325	264.4
[M+Na-2H]-	610.18407	232.7
[M]+	589.20885	253.1
[M]-	589.20995	253.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.21668

237.0

[M+Na]+

612.19862

242.2

[M-H]-

588.20212

241.7

[M+NH4]+

607.24322

238.4

[M+K]+

628.17256

240.5

[M+H-H2O]+

572.20666

225.9

[M+HCOO]-

634.20760

248.1

[M+CH3COO]-

648.22325

264.4

[M+Na-2H]-

610.18407

232.7

[M]+

589.20885

253.1

[M]-

589.20995

253.1

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

37046-98-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe