PubChemLite - Nsc639735 (C29H30N2O10S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N(C2=S)C4C(C(C(C(O4)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C29H30N2O10S/c1-15-10-12-20(13-11-15)30-27(36)21-8-6-7-9-22(21)31(29(30)42)28-26(40-19(5)35)25(39-18(4)34)24(38-17(3)33)23(41-28)14-37-16(2)32/h6-13,23-26,28H,14H2,1-5H3

InChIKey

CPBZCNMRRNNNMB-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-[3-(4-methylphenyl)-4-oxo-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]+	599.16938	235.3
[M+Na]+	621.15132	239.8
[M-H]-	597.15482	243.3
[M+NH4]+	616.19592	234.5
[M+K]+	637.12526	239.6
[M+H-H2O]+	581.15936	224.2
[M+HCOO]-	643.16030	241.2
[M+CH3COO]-	657.17595	260.9
[M+Na-2H]-	619.13677	229.7
[M]+	598.16155	245.7
[M]-	598.16265	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.16938

235.3

[M+Na]+

621.15132

239.8

[M-H]-

597.15482

243.3

[M+NH4]+

616.19592

234.5

[M+K]+

637.12526

239.6

[M+H-H2O]+

581.15936

224.2

[M+HCOO]-

643.16030

241.2

[M+CH3COO]-

657.17595

260.9

[M+Na-2H]-

619.13677

229.7

[M]+

598.16155

245.7

[M]-

598.16265

245.7

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

Nsc639735

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe