CID 56936401

Dg(39:4)

Structural Information

Molecular Formula
C42H74O5
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C42H74O5/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/h6,8,12,14,18,22,26,28,40,43H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-39H2,1-2H3/b8-6-,14-12-,22-18-,28-26-/t40-/m0/s1
InChIKey
CWYQGKMCVGCVQK-YNYBWPQRSA-N
Compound name
[(2S)-1-hydroxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-2-yl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

658.55365 Da
Monoisotopic Mass

14.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.56093 267.9
[M+Na]+ 681.54287 273.8
[M-H]- 657.54637 254.7
[M+NH4]+ 676.58747 271.0
[M+K]+ 697.51681 276.0
[M+H-H2O]+ 641.55091 267.6
[M+HCOO]- 703.55185 270.8
[M+CH3COO]- 717.56750 272.7
[M+Na-2H]- 679.52832 251.0
[M]+ 658.55310 266.5
[M]- 658.55420 266.5
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.