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
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 |