CID 135406519

(1's,4'r)-9-(4'-{[(carboxymethyl)hydroxyphosphoryloxy]-(hydroxy)phosphorylmethoxy}cyclopent-2'-enyl)guanine

Structural Information

Molecular Formula
C13H17N5O9P2
SMILES
C1[C@@H](C=C[C@@H]1OCP(=O)(O)OP(=O)(CC(=O)O)O)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C13H17N5O9P2/c14-13-16-11-10(12(21)17-13)15-5-18(11)7-1-2-8(3-7)26-6-29(24,25)27-28(22,23)4-9(19)20/h1-2,5,7-8H,3-4,6H2,(H,19,20)(H,22,23)(H,24,25)(H3,14,16,17,21)/t7-,8+/m1/s1
InChIKey
HCSLHZMKTNLKJO-SFYZADRCSA-N
Compound name
2-[[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.05014 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.05742 190.3
[M+Na]+ 472.03936 193.7
[M-H]- 448.04286 186.8
[M+NH4]+ 467.08396 194.7
[M+K]+ 488.01330 194.3
[M+H-H2O]+ 432.04740 178.4
[M+HCOO]- 494.04834 212.0
[M+CH3COO]- 508.06399 221.6
[M+Na-2H]- 470.02481 189.8
[M]+ 449.04959 191.7
[M]- 449.05069 191.7
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.