CID 135415189

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

Structural Information

Molecular Formula
C13H16FN5O9P2
SMILES
C1[C@@H](C=C[C@@H]1OCP(=O)(O)OP(=O)(C(C(=O)O)F)O)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C13H16FN5O9P2/c14-9(12(21)22)30(25,26)28-29(23,24)5-27-7-2-1-6(3-7)19-4-16-8-10(19)17-13(15)18-11(8)20/h1-2,4,6-7,9H,3,5H2,(H,21,22)(H,23,24)(H,25,26)(H3,15,17,18,20)/t6-,7+,9?/m1/s1
InChIKey
VGDCTFCDOXNQQK-CSTAXXSYSA-N
Compound name
2-[[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-2-fluoroacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.04074 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.04802 191.2
[M+Na]+ 490.02996 194.4
[M-H]- 466.03346 186.6
[M+NH4]+ 485.07456 194.9
[M+K]+ 506.00390 195.3
[M+H-H2O]+ 450.03800 178.8
[M+HCOO]- 512.03894 211.1
[M+CH3COO]- 526.05459 225.0
[M+Na-2H]- 488.01541 189.5
[M]+ 467.04019 191.1
[M]- 467.04129 191.1
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.