CID 6432871

4-hydroxybutyl oleate

Structural Information

Molecular Formula
C22H42O3
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCO
InChI
InChI=1S/C22H42O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(24)25-21-18-17-20-23/h9-10,23H,2-8,11-21H2,1H3/b10-9-
InChIKey
UKKNMCFZDIOGAW-KTKRTIGZSA-N
Compound name
4-hydroxybutyl (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

354.3134 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.320676 198.6
[M+Na]+ 377.302618 199.1
[M-H]- 353.306124 194.5
[M+NH4]+ 372.347223 211.0
[M+K]+ 393.276558 194.5
[M+H-H2O]+ 337.310660 191.1
[M+HCOO]- 399.311601 215.7
[M+CH3COO]- 413.327251 216.1
[M+Na-2H]- 375.288066 195.4
[M]+ 354.31285142 206.2
[M]- 354.31394858 206.2
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