CID 9543781

Dg(16:0/22:3/0:0)[iso2]

Structural Information

Molecular Formula
C41H74O5
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C41H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,39,42H,3-10,12,14-16,19,22-38H2,1-2H3/b13-11-,18-17-,21-20-/t39-/m0/s1
InChIKey
YQKYXALQDXEEFN-LALGOGOKSA-N
Compound name
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.55365 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.56093 266.7
[M+Na]+ 669.54287 272.2
[M-H]- 645.54637 253.1
[M+NH4]+ 664.58747 269.5
[M+K]+ 685.51681 274.4
[M+H-H2O]+ 629.55091 266.4
[M+HCOO]- 691.55185 269.1
[M+CH3COO]- 705.56750 271.1
[M+Na-2H]- 667.52832 249.7
[M]+ 646.55310 265.5
[M]- 646.55420 265.5
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.