CID 135493657

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

Structural Information

Molecular Formula
C13H15F2N5O9P2
SMILES
C1[C@@H](C=C[C@@H]1OCP(=O)(O)OP(=O)(C(C(=O)O)(F)F)O)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C13H15F2N5O9P2/c14-13(15,11(22)23)31(26,27)29-30(24,25)5-28-7-2-1-6(3-7)20-4-17-8-9(20)18-12(16)19-10(8)21/h1-2,4,6-7H,3,5H2,(H,22,23)(H,24,25)(H,26,27)(H3,16,18,19,21)/t6-,7+/m1/s1
InChIKey
QVTYPRVYUJYMPO-RQJHMYQMSA-N
Compound name
2-[[[(1R,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]-2,2-difluoroacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.0313 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.03858 196.1
[M+Na]+ 508.02052 199.6
[M-H]- 484.02402 190.4
[M+NH4]+ 503.06512 199.0
[M+K]+ 523.99446 200.2
[M+H-H2O]+ 468.02856 183.4
[M+HCOO]- 530.02950 214.1
[M+CH3COO]- 544.04515 227.1
[M+Na-2H]- 506.00597 197.0
[M]+ 485.03075 194.8
[M]- 485.03185 194.8
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.