CID 126457333

7-oahsa

Structural Information

Molecular Formula
C36H68O4
SMILES
CCCCCCCCCCCC(CCCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C36H68O4/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-29-33-36(39)40-34(31-27-25-28-32-35(37)38)30-26-23-21-19-12-10-8-6-4-2/h15-16,34H,3-14,17-33H2,1-2H3,(H,37,38)/b16-15-
InChIKey
XTTLJAGOVSAKFB-NXVVXOECSA-N
Compound name
7-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.5118 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.51908 251.2
[M+Na]+ 587.50102 256.7
[M-H]- 563.50452 237.0
[M+NH4]+ 582.54562 252.6
[M+K]+ 603.47496 258.0
[M+H-H2O]+ 547.50906 251.2
[M+HCOO]- 609.51000 253.7
[M+CH3COO]- 623.52565 258.8
[M+Na-2H]- 585.48647 235.7
[M]+ 564.51125 250.5
[M]- 564.51235 250.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.