CID 9543824

Dg(17:1/22:2/0:0)[iso2]

Structural Information

Molecular Formula
C42H76O5
SMILES
CCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C42H76O5/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/h11,13,16-19,40,43H,3-10,12,14-15,20-39H2,1-2H3/b13-11-,18-16-,19-17-/t40-/m0/s1
InChIKey
CXNAFGCETIVOGC-TYRAXOGFSA-N
Compound name
[(2S)-1-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.5693 Da
Monoisotopic Mass

15.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.576576 270.0
[M+Na]+ 683.558518 275.3
[M-H]- 659.562024 256.0
[M+NH4]+ 678.603123 272.8
[M+K]+ 699.532458 277.9
[M+H-H2O]+ 643.566560 269.6
[M+HCOO]- 705.567501 272.1
[M+CH3COO]- 719.583151 273.9
[M+Na-2H]- 681.543966 252.6
[M]+ 660.56875142 268.8
[M]- 660.56984858 268.8
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.