CID 3012111

Pdapisodda

Structural Information

Molecular Formula
C20H26N10O10P2
SMILES
C1[C@@H](CO[C@@H]1COP(=O)(O)O[C@H]2C[C@@H](O[C@@H]2COP(=O)(O)O)N3C=NC4=C(N=CN=C43)N)N5C=NC6=C(N=CN=C65)N
InChI
InChI=1S/C20H26N10O10P2/c21-17-15-19(25-6-23-17)29(8-27-15)10-1-11(36-3-10)4-38-42(34,35)40-12-2-14(39-13(12)5-37-41(31,32)33)30-9-28-16-18(22)24-7-26-20(16)30/h6-14H,1-5H2,(H,34,35)(H2,21,23,25)(H2,22,24,26)(H2,31,32,33)/t10-,11-,12-,13+,14+/m0/s1
InChIKey
CBSKDKCHKOJBHK-QSLWVIQJSA-N
Compound name
[(2S,4S)-4-(6-aminopurin-9-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

628.13086 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.13814 215.8
[M+Na]+ 651.12008 221.6
[M-H]- 627.12358 205.9
[M+NH4]+ 646.16468 215.1
[M+K]+ 667.09402 221.9
[M+H-H2O]+ 611.12812 200.3
[M+HCOO]- 673.12906 217.1
[M+CH3COO]- 687.14471 221.2
[M+Na-2H]- 649.10553 197.7
[M]+ 628.13031 216.7
[M]- 628.13141 216.7
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.