CID 165362727

Dtxsid501020628

Structural Information

Molecular Formula
C49H93O14P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)O)O)O
InChI
InChI=1S/C49H93O14P/c1-4-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-37-45(52)61-42(38-59-44(51)36-34-32-30-28-26-24-22-19-17-15-13-11-9-7-5-2)39-60-64(56,57)63-49-48(55)47(54)46(53)43(62-49)40-58-41(3)50/h42-43,46-49,53-55H,4-40H2,1-3H3,(H,56,57)/t42-,43-,46-,47+,48-,49+/m1/s1
InChIKey
DSHVCPCRTVONJU-BWFXXPIMSA-N
Compound name
[(2R)-1-[[(2S,3R,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

936.6303 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.63758 321.5
[M+Na]+ 959.61952 318.9
[M-H]- 935.62302 315.3
[M+NH4]+ 954.66412 328.7
[M+K]+ 975.59346 324.3
[M+H-H2O]+ 919.62756 312.6
[M+HCOO]- 981.62850 322.4
[M+CH3COO]- 995.64415 314.4
[M+Na-2H]- 957.60497 294.4
[M]+ 936.62975 324.1
[M]- 936.63085 324.1
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.