CID 56936395

1-(6z,9z,12z-octadecatrienoyl)-2-11z-docosenoyl-sn-glycerol

Structural Information

Molecular Formula
C43H76O5
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-43(46)48-41(39-44)40-47-42(45)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,23,27,29,41,44H,3-11,13,15-17,19,22,24-26,28,30-40H2,1-2H3/b14-12-,21-20-,23-18-,29-27-/t41-/m0/s1
InChIKey
INAFWJVCWTYNOE-ARUGPIAJSA-N
Compound name
[(2S)-1-hydroxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.5693 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.57658 271.2
[M+Na]+ 695.55852 276.9
[M-H]- 671.56202 257.6
[M+NH4]+ 690.60312 274.2
[M+K]+ 711.53246 279.5
[M+H-H2O]+ 655.56656 270.7
[M+HCOO]- 717.56750 273.7
[M+CH3COO]- 731.58315 275.4
[M+Na-2H]- 693.54397 253.9
[M]+ 672.56875 269.8
[M]- 672.56985 269.8
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.