CID 9543758

Dg(17:2/20:3/0:0)[iso2]

Structural Information

Molecular Formula
C40H68O5
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C40H68O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h10-13,16-19,21,23,38,41H,3-9,14-15,20,22,24-37H2,1-2H3/b12-10-,13-11-,18-16-,19-17-,23-21-/t38-/m0/s1
InChIKey
NWCCAEMLIYJSEX-CJJMVHFZSA-N
Compound name
[(2S)-1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hydroxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

628.50665 Da
Monoisotopic Mass

12.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.51393 259.3
[M+Na]+ 651.49587 266.2
[M-H]- 627.49937 247.7
[M+NH4]+ 646.54047 262.8
[M+K]+ 667.46981 267.1
[M+H-H2O]+ 611.50391 259.3
[M+HCOO]- 673.50485 263.9
[M+CH3COO]- 687.52050 266.0
[M+Na-2H]- 649.48132 243.8
[M]+ 628.50610 257.8
[M]- 628.50720 257.8
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.