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 327.3
[M+Na]+ 971.80382 332.8
[M-H]- 947.80732 311.9
[M+NH4]+ 966.84842 335.9
[M+K]+ 987.77776 342.1
[M+H-H2O]+ 931.81186 327.3
[M+HCOO]- 993.81280 324.8
[M+CH3COO]- 1007.8285 325.2
[M+Na-2H]- 969.78927 305.5
[M]+ 948.81405 328.8
[M]- 948.81515 328.8
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.