CID 169502226

Lamivudine-diphosphate-ethanolamine

Structural Information

Molecular Formula
C10H18N4O9P2S
SMILES
C1[C@H](O[C@H](S1)COP(=O)(O)OP(=O)(O)OCCN)N2C=CC(=NC2=O)N
InChI
InChI=1S/C10H18N4O9P2S/c11-2-4-20-24(16,17)23-25(18,19)21-5-9-22-8(6-26-9)14-3-1-7(12)13-10(14)15/h1,3,8-9H,2,4-6,11H2,(H,16,17)(H,18,19)(H2,12,13,15)/t8-,9+/m0/s1
InChIKey
XQJQTYOFDGUGLH-DTWKUNHWSA-N
Compound name
[2-aminoethoxy(hydroxy)phosphoryl] [(2R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

432.02698 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.03426 180.9
[M+Na]+ 455.01620 183.2
[M-H]- 431.01970 179.6
[M+NH4]+ 450.06080 186.1
[M+K]+ 470.99014 184.5
[M+H-H2O]+ 415.02424 168.3
[M+HCOO]- 477.02518 203.2
[M+CH3COO]- 491.04083 221.4
[M+Na-2H]- 453.00165 181.3
[M]+ 432.02643 183.7
[M]- 432.02753 183.7
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.