CID 491779

P,p'-bis{[4-(adenine-9-yl)cyclopent-2-enyl]oxy-methylphosphonyl}diphosphate

Structural Information

Molecular Formula
C22H28N10O13P4
SMILES
C1[C@H](C=C[C@H]1OCP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(CO[C@H]2C[C@H](C=C2)N3C=NC4=C(N=CN=C43)N)O)N5C=NC6=C(N=CN=C65)N
InChI
InChI=1S/C22H28N10O13P4/c23-19-17-21(27-7-25-19)31(9-29-17)13-1-3-15(5-13)41-11-46(33,34)43-48(37,38)45-49(39,40)44-47(35,36)12-42-16-4-2-14(6-16)32-10-30-18-20(24)26-8-28-22(18)32/h1-4,7-10,13-16H,5-6,11-12H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H2,23,25,27)(H2,24,26,28)/t13-,14-,15+,16+/m0/s1
InChIKey
FHAGYNIFEVPJDX-CAOSSQGBSA-N
Compound name
[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[(1S,4R)-4-(6-aminopurin-9-yl)cyclopent-2-en-1-yl]oxymethyl-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyphosphinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

764.0788 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.08608 233.5
[M+Na]+ 787.06802 243.6
[M-H]- 763.07152 227.1
[M+NH4]+ 782.11262 233.8
[M+K]+ 803.04196 237.1
[M+H-H2O]+ 747.07606 214.5
[M+HCOO]- 809.07700 235.5
[M+CH3COO]- 823.09265 239.1
[M+Na-2H]- 785.05347 209.6
[M]+ 764.07825 229.9
[M]- 764.07935 229.9
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.