CID 368629

Nsc639737

Structural Information

Molecular Formula
C28H28N2O9S2
SMILES
CC(=O)OCC1C(C(C(C(O1)N2C3=CC=CC=C3C(=S)N(C2=S)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C28H28N2O9S2/c1-15(31)35-14-22-23(36-16(2)32)24(37-17(3)33)25(38-18(4)34)26(39-22)30-21-13-9-8-12-20(21)27(40)29(28(30)41)19-10-6-5-7-11-19/h5-13,22-26H,14H2,1-4H3
InChIKey
WPXHXTJSLVFUDS-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-[3-phenyl-2,4-bis(sulfanylidene)quinazolin-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.1236 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.13088 233.2
[M+Na]+ 623.11282 237.0
[M-H]- 599.11632 240.0
[M+NH4]+ 618.15742 232.5
[M+K]+ 639.08676 234.6
[M+H-H2O]+ 583.12086 223.3
[M+HCOO]- 645.12180 234.6
[M+CH3COO]- 659.13745 257.2
[M+Na-2H]- 621.09827 229.0
[M]+ 600.12305 242.2
[M]- 600.12415 242.2
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.