CID 135459808

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

Structural Information

Molecular Formula
C22H28N10O15P4
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=C3N=C(NC4=O)N)O)N5C=NC6=C5N=C(NC6=O)N
InChI
InChI=1S/C22H28N10O15P4/c23-21-27-17-15(19(33)29-21)25-7-31(17)11-1-3-13(5-11)43-9-48(35,36)45-50(39,40)47-51(41,42)46-49(37,38)10-44-14-4-2-12(6-14)32-8-26-16-18(32)28-22(24)30-20(16)34/h1-4,7-8,11-14H,5-6,9-10H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H3,23,27,29,33)(H3,24,28,30,34)/t11-,12-,13+,14+/m0/s1
InChIKey
ZUCSGCBYQQMPPV-IGQOVBAYSA-N
Compound name
[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-yl]oxymethyl-[[[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-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

796.0686 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.07588 237.7
[M+Na]+ 819.05782 247.0
[M-H]- 795.06132 231.7
[M+NH4]+ 814.10242 237.8
[M+K]+ 835.03176 241.2
[M+H-H2O]+ 779.06586 219.2
[M+HCOO]- 841.06680 239.4
[M+CH3COO]- 855.08245 242.9
[M+Na-2H]- 817.04327 214.8
[M]+ 796.06805 232.7
[M]- 796.06915 232.7
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.