CID 56939769

1-(9z-heptadecenoyl)-2-octadecanoyl-3-11z-docosenoyl-sn-glycerol

Structural Information

Molecular Formula
C60H112O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C60H112O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-33-35-38-41-44-47-50-53-59(62)65-56-57(55-64-58(61)52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)66-60(63)54-51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h24,27,29-30,57H,4-23,25-26,28,31-56H2,1-3H3/b27-24-,30-29-/t57-/m1/s1
InChIKey
WJSAEECBCOIGKH-MJYYVRMGSA-N
Compound name
[(2S)-3-[(Z)-heptadec-9-enoyl]oxy-2-octadecanoyloxypropyl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

928.8459 Da
Monoisotopic Mass

25.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.85318 329.5
[M+Na]+ 951.83512 332.9
[M-H]- 927.83862 311.5
[M+NH4]+ 946.87972 336.9
[M+K]+ 967.80906 343.3
[M+H-H2O]+ 911.84316 329.5
[M+HCOO]- 973.84410 324.3
[M+CH3COO]- 987.85975 324.1
[M+Na-2H]- 949.82057 306.4
[M]+ 928.84535 331.6
[M]- 928.84645 331.6
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.