CID 56939027

1-pentadecanoyl-2-nonadecanoyl-3-11z-docosenoyl-sn-glycerol

Structural Information

Molecular Formula
C59H112O6
SMILES
CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C59H112O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-33-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-24-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-32-28-26-23-20-17-14-11-8-5-2/h29-30,56H,4-28,31-55H2,1-3H3/b30-29-/t56-/m1/s1
InChIKey
BNLRGSHKLUUIPN-IZSNWBMISA-N
Compound name
[(2R)-2-nonadecanoyloxy-3-pentadecanoyloxypropyl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

916.8459 Da
Monoisotopic Mass

25.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.85318 328.8
[M+Na]+ 939.83512 331.8
[M-H]- 915.83862 310.3
[M+NH4]+ 934.87972 335.9
[M+K]+ 955.80906 342.2
[M+H-H2O]+ 899.84316 328.8
[M+HCOO]- 961.84410 323.1
[M+CH3COO]- 975.85975 322.7
[M+Na-2H]- 937.82057 305.5
[M]+ 916.84535 331.0
[M]- 916.84645 331.0
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.