PubChemLite - Nsc639744 (C25H23BrN2O8S)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)N2C3=C(C=C(C=C3)Br)C(=O)N(C2=S)C4=CC=CC=C4

InChI

InChI=1S/C25H23BrN2O8S/c1-13(29)34-20-12-33-24(22(36-15(3)31)21(20)35-14(2)30)28-19-10-9-16(26)11-18(19)23(32)27(25(28)37)17-7-5-4-6-8-17/h4-11,20-22,24H,12H2,1-3H3

InChIKey

MUWPUDSOZQNDBO-UHFFFAOYSA-N

Compound name

[4,5-diacetyloxy-6-(6-bromo-4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)oxan-3-yl] 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]+	591.04308	214.5
[M+Na]+	613.02502	223.0
[M-H]-	589.02852	224.9
[M+NH4]+	608.06962	218.9
[M+K]+	628.99896	214.4
[M+H-H2O]+	573.03306	210.9
[M+HCOO]-	635.03400	220.8
[M+CH3COO]-	649.04965	249.1
[M+Na-2H]-	611.01047	213.2
[M]+	590.03525	239.6
[M]-	590.03635	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.04308

214.5

[M+Na]+

613.02502

223.0

[M-H]-

589.02852

224.9

[M+NH4]+

608.06962

218.9

[M+K]+

628.99896

214.4

[M+H-H2O]+

573.03306

210.9

[M+HCOO]-

635.03400

220.8

[M+CH3COO]-

649.04965

249.1

[M+Na-2H]-

611.01047

213.2

[M]+

590.03525

239.6

[M]-

590.03635

239.6

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

Nsc639744

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe