CID 135521335

Nsc637540

Structural Information

Molecular Formula
C22H29N5O9
SMILES
CCC(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@@H]3[C@H]([C@H]([C@@H](O3)COC(=O)CC)OC(=O)CC)OC(=O)CC
InChI
InChI=1S/C22H29N5O9/c1-5-12(28)24-22-25-19-16(20(32)26-22)23-10-27(19)21-18(36-15(31)8-4)17(35-14(30)7-3)11(34-21)9-33-13(29)6-2/h10-11,17-18,21H,5-9H2,1-4H3,(H2,24,25,26,28,32)/t11-,17-,18-,21-/m0/s1
InChIKey
SQABWJHXQJNZQR-RDBOHBNNSA-N
Compound name
[(2S,3S,4S,5S)-5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.19653 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.20381 214.2
[M+Na]+ 530.18575 219.1
[M-H]- 506.18925 217.3
[M+NH4]+ 525.23035 217.4
[M+K]+ 546.15969 219.1
[M+H-H2O]+ 490.19379 205.7
[M+HCOO]- 552.19473 227.4
[M+CH3COO]- 566.21038 242.2
[M+Na-2H]- 528.17120 209.0
[M]+ 507.19598 223.7
[M]- 507.19708 223.7
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.