CID 87633653

12-oahsa

Structural Information

Molecular Formula
C36H68O4
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C36H68O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-22-25-29-33-36(39)40-34(30-26-8-6-4-2)31-27-23-20-18-19-21-24-28-32-35(37)38/h13-14,34H,3-12,15-33H2,1-2H3,(H,37,38)/b14-13-
InChIKey
OCHJVQODRYVDAA-YPKPFQOOSA-N
Compound name
12-[(Z)-octadec-9-enoyl]oxyoctadecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
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

patents stripe