CID 9543822

Dg(18:0/22:1/0:0)[iso2]

Structural Information

Molecular Formula
C43H82O5
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C43H82O5/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/h17,19,41,44H,3-16,18,20-40H2,1-2H3/b19-17-/t41-/m0/s1
InChIKey
MYZCMONKJSYGBD-AYBFMUQTSA-N
Compound name
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

678.6162 Da
Monoisotopic Mass

17.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.62348 280.4
[M+Na]+ 701.60542 280.6
[M+NH4]+ 696.65002 280.9
[M+K]+ 717.57936 281.6
[M-H]- 677.60892 264.0
[M+Na-2H]- 699.59087 277.2
[M]+ 678.61565 276.3
[M]- 678.61675 276.3
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.