CID 7830

Butyl 9,10-epoxystearate

Structural Information

Molecular Formula
C22H42O3
SMILES
CCCCCCCCC1C(O1)CCCCCCCC(=O)OCCCC
InChI
InChI=1S/C22H42O3/c1-3-5-7-8-10-13-16-20-21(25-20)17-14-11-9-12-15-18-22(23)24-19-6-4-2/h20-21H,3-19H2,1-2H3
InChIKey
FEXXLIKDYGCVGJ-UHFFFAOYSA-N
Compound name
butyl 8-(3-octyloxiran-2-yl)octanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2416
Patents

354.3134 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.32068 194.5
[M+Na]+ 377.30262 198.2
[M-H]- 353.30612 197.4
[M+NH4]+ 372.34722 202.2
[M+K]+ 393.27656 194.8
[M+H-H2O]+ 337.31066 186.1
[M+HCOO]- 399.31160 212.4
[M+CH3COO]- 413.32725 221.2
[M+Na-2H]- 375.28807 193.1
[M]+ 354.31285 206.6
[M]- 354.31395 206.6
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