CID 16219798

Henicosyl (z)-octadec-9-enoate

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

11
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

literature stripe

Patent stripe

patents stripe