CID 56938491

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

Structural Information

Molecular Formula
C51H90O6
SMILES
CCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C51H90O6/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/h13,15-16,18,22-25,48H,4-12,14,17,19-21,26-47H2,1-3H3/b16-13-,18-15-,24-22-,25-23-/t48-/m1/s1
InChIKey
QDKXWYCKVJZLMT-CPTKXGGUSA-N
Compound name
[(2R)-1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-heptadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.67377 Da
Monoisotopic Mass

18.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.68105 298.7
[M+Na]+ 821.66299 304.8
[M-H]- 797.66649 285.7
[M+NH4]+ 816.70759 306.8
[M+K]+ 837.63693 310.5
[M+H-H2O]+ 781.67103 299.5
[M+HCOO]- 843.67197 298.4
[M+CH3COO]- 857.68762 299.8
[M+Na-2H]- 819.64844 279.8
[M]+ 798.67322 299.4
[M]- 798.67432 299.4
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.