CID 131754485

1-pentadecanoyl-2-erucoyl-3-docosapentaenoyl-glycerol

Structural Information

Molecular Formula
C62H108O6
SMILES
CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C62H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-28,31,33,37,40,59H,4-6,8-9,11-15,17-18,20-24,29-30,32,34-36,38-39,41-58H2,1-3H3/b10-7-,19-16-,27-25-,28-26-,33-31-,40-37-/t59-/m0/s1
InChIKey
OCPRFLQKRCROPQ-JLBXUAPBSA-N
Compound name
[(2S)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

948.8146 Da
Monoisotopic Mass

23.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.82188 334.6
[M+Na]+ 971.80382 335.3
[M+NH4]+ 966.84842 336.6
[M+K]+ 987.77776 339.7
[M-H]- 947.80732 318.2
[M+Na-2H]- 969.78927 328.3
[M]+ 948.81405 331.6
[M]- 948.81515 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

literature stripe

Patent stripe

No patent data available for this compound.