CID 482587

[3,4-diacetyloxy-5-(6-phenylpurin-9-yl)oxolan-2-yl]methyl acetate

Structural Information

Molecular Formula
C22H22N4O7
SMILES
CC(=O)OC[C@@H]1[C@H](C([C@@H](O1)N2C=NC3=C(N=CN=C32)C4=CC=CC=C4)OC(=O)C)OC(=O)C
InChI
InChI=1S/C22H22N4O7/c1-12(27)30-9-16-19(31-13(2)28)20(32-14(3)29)22(33-16)26-11-25-18-17(23-10-24-21(18)26)15-7-5-4-6-8-15/h4-8,10-11,16,19-20,22H,9H2,1-3H3/t16-,19-,20?,22-/m1/s1
InChIKey
KHQTVXWVAPEGDY-CJNMTDQCSA-N
Compound name
[(2R,3R,5R)-3,4-diacetyloxy-5-(6-phenylpurin-9-yl)oxolan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.14883 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.15611 202.8
[M+Na]+ 477.13805 210.0
[M-H]- 453.14155 210.4
[M+NH4]+ 472.18265 208.7
[M+K]+ 493.11199 209.0
[M+H-H2O]+ 437.14609 192.9
[M+HCOO]- 499.14703 218.0
[M+CH3COO]- 513.16268 230.1
[M+Na-2H]- 475.12350 199.6
[M]+ 454.14828 211.1
[M]- 454.14938 211.1
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.