CID 9543848

Dg(17:2/22:4/0:0)[iso2]

Structural Information

Molecular Formula
C42H70O5
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C42H70O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h10-13,16-19,21-22,25,27,40,43H,3-9,14-15,20,23-24,26,28-39H2,1-2H3/b12-10-,13-11-,18-16-,19-17-,22-21-,27-25-/t40-/m0/s1
InChIKey
UAJZFRNWYPVRMO-XSTGAJCQSA-N
Compound name
[(2S)-1-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hydroxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.52234 Da
Monoisotopic Mass

13.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.52962 264.0
[M+Na]+ 677.51156 271.1
[M-H]- 653.51506 252.5
[M+NH4]+ 672.55616 267.8
[M+K]+ 693.48550 272.4
[M+H-H2O]+ 637.51960 263.8
[M+HCOO]- 699.52054 268.7
[M+CH3COO]- 713.53619 270.3
[M+Na-2H]- 675.49701 248.2
[M]+ 654.52179 262.3
[M]- 654.52289 262.3
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.