CID 56940549

1-9z-nonadecenoyl-2-heneicosanoyl-3-(13z,16z-docosadienoyl)-sn-glycerol

Structural Information

Molecular Formula
C65H120O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCCC
InChI
InChI=1S/C65H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-30-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-34-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,30,36,62H,4-15,17-18,20-24,26-27,29,31-35,37-61H2,1-3H3/b19-16-,28-25-,36-30-/t62-/m1/s1
InChIKey
KNNPVPCZIBUJEL-BQZBURIZSA-N
Compound name
[(2S)-2-henicosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

996.9085 Da
Monoisotopic Mass

27.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 997.91578 341.4
[M+Na]+ 1019.8977 344.7
[M-H]- 995.90122 322.5
[M+NH4]+ 1014.9423 349.2
[M+K]+ 1035.8717 356.6
[M+H-H2O]+ 979.90576 341.1
[M+HCOO]- 1041.9067 335.4
[M+CH3COO]- 1055.9224 335.0
[M+Na-2H]- 1017.8832 317.2
[M]+ 996.90795 344.1
[M]- 996.90905 344.1
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.