PubChemLite - Nsc639739 (C28H27BrN2O10S)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1C(C(C(C(O1)N2C3=C(C=C(C=C3)Br)C(=O)N(C2=S)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C28H27BrN2O10S/c1-14(32)37-13-22-23(38-15(2)33)24(39-16(3)34)25(40-17(4)35)27(41-22)31-21-11-10-18(29)12-20(21)26(36)30(28(31)42)19-8-6-5-7-9-19/h5-12,22-25,27H,13H2,1-4H3

InChIKey

NAFNBMWGTHRZGT-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-(6-bromo-4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)oxan-2-yl]methyl acetate

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]+	663.06428	227.1
[M+Na]+	685.04622	233.6
[M-H]-	661.04972	236.9
[M+NH4]+	680.09082	228.3
[M+K]+	701.02016	226.7
[M+H-H2O]+	645.05426	222.9
[M+HCOO]-	707.05520	231.7
[M+CH3COO]-	721.07085	262.3
[M+Na-2H]-	683.03167	224.2
[M]+	662.05645	254.5
[M]-	662.05755	254.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.06428

227.1

[M+Na]+

685.04622

233.6

[M-H]-

661.04972

236.9

[M+NH4]+

680.09082

228.3

[M+K]+

701.02016

226.7

[M+H-H2O]+

645.05426

222.9

[M+HCOO]-

707.05520

231.7

[M+CH3COO]-

721.07085

262.3

[M+Na-2H]-

683.03167

224.2

[M]+

662.05645

254.5

[M]-

662.05755

254.5

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

Nsc639739

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe