CID 368626

Nsc639740

Structural Information

Molecular Formula
C28H26Br2N2O10S
SMILES
CC(=O)OCC1C(C(C(C(O1)N2C3=C(C=C(C=C3Br)Br)C(=O)N(C2=S)C4=CC=CC=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C28H26Br2N2O10S/c1-13(33)38-12-21-23(39-14(2)34)24(40-15(3)35)25(41-16(4)36)27(42-21)32-22-19(10-17(29)11-20(22)30)26(37)31(28(32)43)18-8-6-5-7-9-18/h5-11,21,23-25,27H,12H2,1-4H3
InChIKey
HMCZWFGGBJNHJT-UHFFFAOYSA-N
Compound name
[3,4,5-triacetyloxy-6-(6,8-dibromo-4-oxo-3-phenyl-2-sulfanylidenequinazolin-1-yl)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.96747 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.97475 206.8
[M+Na]+ 762.95669 212.0
[M-H]- 738.96019 216.0
[M+NH4]+ 758.00129 208.7
[M+K]+ 778.93063 202.0
[M+H-H2O]+ 722.96473 211.7
[M+HCOO]- 784.96567 209.0
[M+CH3COO]- 798.98132 265.4
[M+Na-2H]- 760.94214 205.3
[M]+ 739.96692 247.4
[M]- 739.96802 247.4
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.