CID 56939111

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

Structural Information

Molecular Formula
C61H116O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C61H116O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-36-39-42-45-48-51-54-60(63)66-57-58(56-65-59(62)53-50-47-44-41-38-24-21-18-15-12-9-6-3)67-61(64)55-52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h29,31,58H,4-28,30,32-57H2,1-3H3/b31-29-/t58-/m1/s1
InChIKey
FVQCVDDRUUZTNX-UTHNOJOPSA-N
Compound name
[(2R)-2-henicosanoyloxy-3-pentadecanoyloxypropyl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

944.8772 Da
Monoisotopic Mass

26.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.88448 334.6
[M+Na]+ 967.86642 337.2
[M-H]- 943.86992 315.4
[M+NH4]+ 962.91102 341.7
[M+K]+ 983.84036 348.4
[M+H-H2O]+ 927.87446 334.4
[M+HCOO]- 989.87540 328.2
[M+CH3COO]- 1003.8911 327.4
[M+Na-2H]- 965.85187 310.6
[M]+ 944.87665 337.0
[M]- 944.87775 337.0
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.