CID 9543832

Dg(18:3/21:0/0:0)[iso2]

Structural Information

Molecular Formula
C42H76O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C42H76O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,40,43H,3-5,7,9-11,13,15-17,19-21,23-39H2,1-2H3/b8-6-,14-12-,22-18-/t40-/m0/s1
InChIKey
WPYYGKVLQVQAQR-YMUGXVNQSA-N
Compound name
[(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.5693 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.57658 270.0
[M+Na]+ 683.55852 275.3
[M-H]- 659.56202 256.0
[M+NH4]+ 678.60312 272.8
[M+K]+ 699.53246 277.9
[M+H-H2O]+ 643.56656 269.6
[M+HCOO]- 705.56750 272.1
[M+CH3COO]- 719.58315 273.9
[M+Na-2H]- 681.54397 252.6
[M]+ 660.56875 268.8
[M]- 660.56985 268.8
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.