CID 16219798

Oleic acid henicosyl ester

Structural Information

Molecular Formula
C39H76O2
SMILES
CCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C39H76O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-41-39(40)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h18,23H,3-17,19-22,24-38H2,1-2H3/b23-18-
InChIKey
PRXDWEITEYTFKO-NKFKGCMQSA-N
Compound name
henicosyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

576.58453 Da
Monoisotopic Mass

18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.59181 262.2
[M+Na]+ 599.57375 267.7
[M-H]- 575.57725 242.1
[M+NH4]+ 594.61835 260.8
[M+K]+ 615.54769 269.7
[M+H-H2O]+ 559.58179 261.4
[M+HCOO]- 621.58273 269.0
[M+CH3COO]- 635.59838 265.7
[M+Na-2H]- 597.55920 245.0
[M]+ 576.58398 262.6
[M]- 576.58508 262.6
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