CID 15955981

[[(2s,4s)-4-(2-aminopurin-9-yl)-1,3-dioxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate

Structural Information

Molecular Formula
C9H14N5O12P3
SMILES
C1[C@H](O[C@H](O1)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)N2C=NC3=CN=C(N=C32)N
InChI
InChI=1S/C9H14N5O12P3/c10-9-11-1-5-8(13-9)14(4-12-5)6-2-22-7(24-6)3-23-28(18,19)26-29(20,21)25-27(15,16)17/h1,4,6-7H,2-3H2,(H,18,19)(H,20,21)(H2,10,11,13)(H2,15,16,17)/t6-,7-/m0/s1
InChIKey
CCPPWJLPTQFTLN-BQBZGAKWSA-N
Compound name
[[(2S,4S)-4-(2-aminopurin-9-yl)-1,3-dioxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.98517 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.99245 192.3
[M+Na]+ 499.97439 196.5
[M-H]- 475.97789 186.5
[M+NH4]+ 495.01899 191.7
[M+K]+ 515.94833 194.2
[M+H-H2O]+ 459.98243 179.1
[M+HCOO]- 521.98337 194.6
[M+CH3COO]- 535.99902 225.3
[M+Na-2H]- 497.95984 184.4
[M]+ 476.98462 182.5
[M]- 476.98572 182.5
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.