PubChemLite - Nsc639745 (C26H26N2O8S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C(=O)C3=CC=CC=C3N(C2=S)C4C(C(C(CO4)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C26H26N2O8S/c1-14-9-11-18(12-10-14)27-24(32)19-7-5-6-8-20(19)28(26(27)37)25-23(36-17(4)31)22(35-16(3)30)21(13-33-25)34-15(2)29/h5-12,21-23,25H,13H2,1-4H3

InChIKey

NDYRYWNRTMVRTQ-UHFFFAOYSA-N

Compound name

[4,5-diacetyloxy-6-[3-(4-methylphenyl)-4-oxo-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]+	527.14828	221.2
[M+Na]+	549.13022	227.5
[M-H]-	525.13372	229.6
[M+NH4]+	544.17482	223.7
[M+K]+	565.10416	225.6
[M+H-H2O]+	509.13826	210.4
[M+HCOO]-	571.13920	228.8
[M+CH3COO]-	585.15485	246.6
[M+Na-2H]-	547.11567	217.3
[M]+	526.14045	228.9
[M]-	526.14155	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.14828

221.2

[M+Na]+

549.13022

227.5

[M-H]-

525.13372

229.6

[M+NH4]+

544.17482

223.7

[M+K]+

565.10416

225.6

[M+H-H2O]+

509.13826

210.4

[M+HCOO]-

571.13920

228.8

[M+CH3COO]-

585.15485

246.6

[M+Na-2H]-

547.11567

217.3

[M]+

526.14045

228.9

[M]-

526.14155

228.9

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

Nsc639745

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe