CID 493995

Nsc60749

Structural Information

Molecular Formula
C31H23N7O10
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)COC(=O)C5=CC=C(C=C5)[N+](=O)[O-])OC(=O)C6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C31H23N7O10/c39-29(18-4-2-1-3-5-18)35-27-26-28(33-16-32-27)36(17-34-26)25-14-23(48-31(41)20-8-12-22(13-9-20)38(44)45)24(47-25)15-46-30(40)19-6-10-21(11-7-19)37(42)43/h1-13,16-17,23-25H,14-15H2,(H,32,33,35,39)/t23-,24+,25+/m0/s1
InChIKey
HCJVMPAEDJBVIB-ISJGIBHGSA-N
Compound name
[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.15063 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.15791 235.3
[M+Na]+ 676.13985 231.1
[M-H]- 652.14335 247.8
[M+NH4]+ 671.18445 227.9
[M+K]+ 692.11379 222.6
[M+H-H2O]+ 636.14789 229.4
[M+HCOO]- 698.14883 249.5
[M+CH3COO]- 712.16448 253.6
[M+Na-2H]- 674.12530 240.1
[M]+ 653.15008 233.4
[M]- 653.15118 233.4
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.