CID 479396

.sn.-2,3-dipalmitoyl-glycero-3-phospho-azt

Structural Information

Molecular Formula
C45H80N5O11P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C45H80N5O11P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-42(51)57-34-38(60-43(52)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-58-62(55,56)59-36-40-39(48-49-46)32-41(61-40)50-33-37(3)44(53)47-45(50)54/h33,38-41H,4-32,34-36H2,1-3H3,(H,55,56)(H,47,53,54)/t38-,39-,40+,41+/m0/s1
InChIKey
HMZKKYMNYNQXPZ-LETRWZBTSA-N
Compound name
[(2S)-3-[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

897.5592 Da
Monoisotopic Mass

14.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 898.56648 306.8
[M+Na]+ 920.54842 318.2
[M-H]- 896.55192 310.4
[M+NH4]+ 915.59302 320.1
[M+K]+ 936.52236 314.7
[M+H-H2O]+ 880.55646 294.3
[M+HCOO]- 942.55740 321.3
[M+CH3COO]- 956.57305 312.5
[M+Na-2H]- 918.53387 286.1
[M]+ 897.55865 301.6
[M]- 897.55975 301.6
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.