CID 73242174

Gondoyl-linoleate

Structural Information

Molecular Formula
C40H74O2
SMILES
CCCCCCCCCC/C=C\CCCCCCCCCCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C40H74O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39-42-40(41)38-36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h12,14,18,20-21,24H,3-11,13,15-17,19,22-23,25-39H2,1-2H3/b14-12-,21-20-,24-18-
InChIKey
NIYHNGXBTLSPQK-XPRREUMXSA-N
Compound name
[(Z)-docos-11-enyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

586.5689 Da
Monoisotopic Mass

17.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.57618 261.0
[M+Na]+ 609.55812 267.5
[M-H]- 585.56162 242.2
[M+NH4]+ 604.60272 260.2
[M+K]+ 625.53206 269.0
[M+H-H2O]+ 569.56616 260.2
[M+HCOO]- 631.56710 269.2
[M+CH3COO]- 645.58275 266.0
[M+Na-2H]- 607.54357 244.5
[M]+ 586.56835 260.9
[M]- 586.56945 260.9
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

patents stripe