CID 56938468

1-(9z-tetradecenoyl)-2-heptadecanoyl-3-(9z,12z-heptadecadienoyl)-sn-glycerol

Structural Information

Molecular Formula
C51H92O6
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C51H92O6/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-27-25-23-20-17-14-11-8-5-2/h13,15-16,18,22,24,48H,4-12,14,17,19-21,23,25-47H2,1-3H3/b16-13-,18-15-,24-22-/t48-/m1/s1
InChIKey
NDKCMZATJOSTGY-FGLRFANISA-N
Compound name
[(2R)-1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] heptadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

800.6894 Da
Monoisotopic Mass

19.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.69668 300.6
[M+Na]+ 823.67862 306.1
[M-H]- 799.68212 286.8
[M+NH4]+ 818.72322 308.4
[M+K]+ 839.65256 312.3
[M+H-H2O]+ 783.68666 301.4
[M+HCOO]- 845.68760 299.5
[M+CH3COO]- 859.70325 300.8
[M+Na-2H]- 821.66407 281.2
[M]+ 800.68885 301.6
[M]- 800.68995 301.6
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.