CID 131754316

1-pentadecanoyl-2-myristoleoyl-3-docosapentaenoyl-glycerol

Structural Information

Molecular Formula
C54H92O6
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)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C54H92O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-30-33-35-38-41-44-47-53(56)59-50-51(60-54(57)48-45-42-39-36-31-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-23-20-17-14-11-8-5-2/h7,10,15-16,18-19,24-25,27-28,30,33,51H,4-6,8-9,11-14,17,20-23,26,29,31-32,34-50H2,1-3H3/b10-7-,18-15-,19-16-,25-24-,28-27-,33-30-/t51-/m0/s1
InChIKey
XDIKFAOMSGPLAE-RWTAIHHCSA-N
Compound name
[(2S)-3-pentadecanoyloxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

836.6894 Da
Monoisotopic Mass

19.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.69668 309.3
[M+Na]+ 859.67862 310.7
[M+NH4]+ 854.72322 311.4
[M+K]+ 875.65256 313.6
[M-H]- 835.68212 295.3
[M+Na-2H]- 857.66407 305.4
[M]+ 836.68885 306.7
[M]- 836.68995 306.7
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.