CID 135457448

3-[(1s,4r)-4-(2-amino-6-oxo-1h-purin-9-yl)cyclopent-2-en-1-yl]oxypropoxymethylphosphonic acid

Structural Information

Molecular Formula
C14H20N5O6P
SMILES
C1[C@H](C=C[C@H]1OCCCOCP(=O)(O)O)N2C=NC3=C2N=C(NC3=O)N
InChI
InChI=1S/C14H20N5O6P/c15-14-17-12-11(13(20)18-14)16-7-19(12)9-2-3-10(6-9)25-5-1-4-24-8-26(21,22)23/h2-3,7,9-10H,1,4-6,8H2,(H2,21,22,23)(H3,15,17,18,20)/t9-,10+/m0/s1
InChIKey
KRKWBECQUVYEHA-VHSXEESVSA-N
Compound name
3-[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxypropoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.1151 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.12238 183.2
[M+Na]+ 408.10432 189.6
[M-H]- 384.10782 181.7
[M+NH4]+ 403.14892 191.5
[M+K]+ 424.07826 186.8
[M+H-H2O]+ 368.11236 172.5
[M+HCOO]- 430.11330 203.7
[M+CH3COO]- 444.12895 212.2
[M+Na-2H]- 406.08977 182.7
[M]+ 385.11455 185.6
[M]- 385.11565 185.6
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.