CID 9543800

Dg(17:1/22:1/0:0)[iso2]

Structural Information

Molecular Formula
C42H78O5
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C42H78O5/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/h16-19,40,43H,3-15,20-39H2,1-2H3/b18-16-,19-17-/t40-/m0/s1
InChIKey
WILJWBGZAUNYLW-WJDOIKSMSA-N
Compound name
[(2S)-1-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.5849 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.59218 272.2
[M+Na]+ 685.57412 276.9
[M-H]- 661.57762 257.4
[M+NH4]+ 680.61872 274.6
[M+K]+ 701.54806 280.0
[M+H-H2O]+ 645.58216 271.8
[M+HCOO]- 707.58310 273.4
[M+CH3COO]- 721.59875 275.1
[M+Na-2H]- 683.55957 254.3
[M]+ 662.58435 271.2
[M]- 662.58545 271.2
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.