CID 135429918

Nsc605471

Structural Information

Molecular Formula
C32H23N5O8
SMILES
C1=CC=C(C=C1)C(=O)OCC2C(C(C(O2)N3C4=C(C(=N3)C#N)C(=O)NC=N4)OC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6
InChI
InChI=1S/C32H23N5O8/c33-16-22-24-27(34-18-35-28(24)38)37(36-22)29-26(45-32(41)21-14-8-3-9-15-21)25(44-31(40)20-12-6-2-7-13-20)23(43-29)17-42-30(39)19-10-4-1-5-11-19/h1-15,18,23,25-26,29H,17H2,(H,34,35,38)
InChIKey
HVJIZKAPCMQVIJ-UHFFFAOYSA-N
Compound name
[3,4-dibenzoyloxy-5-(3-cyano-4-oxo-5H-pyrazolo[3,4-d]pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.15466 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.16194 235.3
[M+Na]+ 628.14388 241.4
[M-H]- 604.14738 241.8
[M+NH4]+ 623.18848 231.4
[M+K]+ 644.11782 234.6
[M+H-H2O]+ 588.15192 215.4
[M+HCOO]- 650.15286 243.5
[M+CH3COO]- 664.16851 237.9
[M+Na-2H]- 626.12933 229.5
[M]+ 605.15411 233.0
[M]- 605.15521 233.0
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.