CID 368628

Nsc639736

Structural Information

Molecular Formula
C28H27N3O12S
SMILES
CC(=O)OCC1C(C(C(C(O1)N2C3=CC=CC=C3C(=O)N(C2=S)C4=CC=C(C=C4)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C28H27N3O12S/c1-14(32)39-13-22-23(40-15(2)33)24(41-16(3)34)25(42-17(4)35)27(43-22)30-21-8-6-5-7-20(21)26(36)29(28(30)44)18-9-11-19(12-10-18)31(37)38/h5-12,22-25,27H,13H2,1-4H3
InChIKey
IMCLVZVYNASLMC-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-[3-(4-nitrophenyl)-4-oxo-2-sulfanylidenequinazolin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

629.13153 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.13881 238.5
[M+Na]+ 652.12075 239.4
[M-H]- 628.12425 246.0
[M+NH4]+ 647.16535 234.6
[M+K]+ 668.09469 236.0
[M+H-H2O]+ 612.12879 231.1
[M+HCOO]- 674.12973 245.0
[M+CH3COO]- 688.14538 258.2
[M+Na-2H]- 650.10620 237.7
[M]+ 629.13098 245.5
[M]- 629.13208 245.5
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

No patent data available for this compound.