CID 137314874

Chembl4302487

Structural Information

Molecular Formula
C11H12IN4O5P
SMILES
C1[C@H](C=C([C@H]1OCP(=O)(O)O)I)N2C=NC3=C2N=CNC3=O
InChI
InChI=1S/C11H12IN4O5P/c12-7-1-6(2-8(7)21-5-22(18,19)20)16-4-15-9-10(16)13-3-14-11(9)17/h1,3-4,6,8H,2,5H2,(H,13,14,17)(H2,18,19,20)/t6-,8-/m0/s1
InChIKey
QUUSAKTZSJAOCB-XPUUQOCRSA-N
Compound name
[(1S,4R)-2-iodo-4-(6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

437.959 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.96628 175.4
[M+Na]+ 460.94822 177.5
[M-H]- 436.95172 167.9
[M+NH4]+ 455.99282 182.3
[M+K]+ 476.92216 180.0
[M+H-H2O]+ 420.95626 162.3
[M+HCOO]- 482.95720 191.3
[M+CH3COO]- 496.97285 206.3
[M+Na-2H]- 458.93367 164.6
[M]+ 437.95845 174.6
[M]- 437.95955 174.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.