CID 9543746

Dg(18:2/19:0/0:0)[iso2]

Structural Information

Molecular Formula
C40H74O5
SMILES
CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,38,41H,3-11,13,15-17,19,21-37H2,1-2H3/b14-12-,20-18-/t38-/m0/s1
InChIKey
POUAHHJZGDDVDO-JDSXTDHXSA-N
Compound name
[(2S)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] nonadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.55365 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.56093 265.6
[M+Na]+ 657.54287 270.6
[M-H]- 633.54637 251.5
[M+NH4]+ 652.58747 268.1
[M+K]+ 673.51681 272.9
[M+H-H2O]+ 617.55091 265.4
[M+HCOO]- 679.55185 267.5
[M+CH3COO]- 693.56750 269.6
[M+Na-2H]- 655.52832 248.5
[M]+ 634.55310 264.6
[M]- 634.55420 264.6
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.