CID 56939777

1-(9z-heptadecenoyl)-2-(9z,12z-octadecadienoyl)-3-11z-docosenoyl-sn-glycerol

Structural Information

Molecular Formula
C60H108O6
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C60H108O6/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/h17,20,24,26-27,29-30,32,57H,4-16,18-19,21-23,25,28,31,33-56H2,1-3H3/b20-17-,27-24-,30-29-,32-26-/t57-/m1/s1
InChIKey
OIJRZQDBNMUGFB-MYVHJYHRSA-N
Compound name
[(2S)-3-[(Z)-heptadec-9-enoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

924.8146 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.82188 325.4
[M+Na]+ 947.80382 330.0
[M-H]- 923.80732 309.0
[M+NH4]+ 942.84842 333.4
[M+K]+ 963.77776 339.4
[M+H-H2O]+ 907.81186 325.5
[M+HCOO]- 969.81280 321.9
[M+CH3COO]- 983.82845 322.2
[M+Na-2H]- 945.78927 303.3
[M]+ 924.81405 327.1
[M]- 924.81515 327.1
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.