CID 24895217

[(2r)-1-[hydroxy-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate

Structural Information

Molecular Formula
C47H91O13P
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)CO)O)O)O
InChI
InChI=1S/C47H91O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(50)58-40(39-57-61(54,55)60-47-46(53)45(52)44(51)41(37-48)59-47)38-56-42(49)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h40-41,44-48,51-53H,3-39H2,1-2H3,(H,54,55)/t40-,41-,44-,45+,46-,47+/m1/s1
InChIKey
KJASAMXBZUZBTR-NUTCYAROSA-N
Compound name
[(2R)-1-[hydroxy-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

894.61975 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.62703 310.3
[M+Na]+ 917.60897 306.4
[M-H]- 893.61247 301.5
[M+NH4]+ 912.65357 312.6
[M+K]+ 933.58291 311.2
[M+H-H2O]+ 877.61701 299.7
[M+HCOO]- 939.61795 312.2
[M+CH3COO]- 953.63360 306.5
[M+Na-2H]- 915.59442 282.7
[M]+ 894.61920 310.0
[M]- 894.62030 310.0
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.