CID 368630

Nsc639743

Structural Information

Molecular Formula
C25H24N2O8S
SMILES
CC(=O)OC1COC(C(C1OC(=O)C)OC(=O)C)N2C3=CC=CC=C3C(=O)N(C2=S)C4=CC=CC=C4
InChI
InChI=1S/C25H24N2O8S/c1-14(28)33-20-13-32-24(22(35-16(3)30)21(20)34-15(2)29)27-19-12-8-7-11-18(19)23(31)26(25(27)36)17-9-5-4-6-10-17/h4-12,20-22,24H,13H2,1-3H3
InChIKey
QMXBXQXGFBBBFL-UHFFFAOYSA-N
Compound name
[4,5-diacetyloxy-6-(4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

512.12537 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.13265 216.9
[M+Na]+ 535.11459 222.9
[M-H]- 511.11809 225.2
[M+NH4]+ 530.15919 219.8
[M+K]+ 551.08853 221.0
[M+H-H2O]+ 495.12263 206.0
[M+HCOO]- 557.12357 224.9
[M+CH3COO]- 571.13922 242.3
[M+Na-2H]- 533.10004 214.1
[M]+ 512.12482 223.8
[M]- 512.12592 223.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe