CID 467369

Azt 5'-diphosphate deriv.

Structural Information

Molecular Formula
C43H79N5O13P2
SMILES
CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]
InChI
InChI=1S/C43H79N5O13P2/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-29-41(49)59-37(33-56-30-28-26-24-22-20-17-15-13-11-9-7-5-2)34-57-62(52,53)61-63(54,55)58-35-39-38(46-47-44)31-40(60-39)48-32-36(3)42(50)45-43(48)51/h32,37-40H,4-31,33-35H2,1-3H3,(H,52,53)(H,54,55)(H,45,50,51)/t37?,38-,39+,40+/m0/s1
InChIKey
CWGYFNLXXGSORD-LIDXBOBFSA-N
Compound name
[1-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

935.51495 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.52223 314.6
[M+Na]+ 958.50417 322.5
[M-H]- 934.50767 319.3
[M+NH4]+ 953.54877 327.0
[M+K]+ 974.47811 318.3
[M+H-H2O]+ 918.51221 292.3
[M+HCOO]- 980.51315 330.3
[M+CH3COO]- 994.52880 314.8
[M+Na-2H]- 956.48962 289.9
[M]+ 935.51440 310.5
[M]- 935.51550 310.5
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.