CID 9543819

Dg(18:3/20:5/0:0)[iso2]

Structural Information

Molecular Formula
C41H64O5
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C41H64O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-39(37-42)38-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-22,24,28,30,39,42H,3-4,9-10,15-16,20,23,25-27,29,31-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t39-/m0/s1
InChIKey
UCNOSBIKXCGZEQ-VFIGUUKFSA-N
Compound name
[(2S)-1-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

636.4754 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.48268 258.0
[M+Na]+ 659.46462 261.7
[M+NH4]+ 654.50922 258.4
[M+K]+ 675.43856 261.6
[M-H]- 635.46812 247.8
[M+Na-2H]- 657.45007 258.6
[M]+ 636.47485 256.0
[M]- 636.47595 256.0
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.