CID 87208535
Tridecyl stearoyl stearate
Structural Information
- Molecular Formula
- C49H96O3
- SMILES
- CCCCCCCCCCCCCCCCCC(=O)C(CCCCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCC
- InChI
- InChI=1S/C49H96O3/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-48(50)47(44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2)49(51)52-46-43-40-37-34-31-21-18-15-12-9-6-3/h47H,4-46H2,1-3H3
- InChIKey
- ZEDCMAVKVRICGA-UHFFFAOYSA-N
- Compound name
- tridecyl 2-hexadecyl-3-oxoicosanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 733.74324 | 295.2 |
[M+Na]+ | 755.72518 | 299.5 |
[M-H]- | 731.72868 | 275.1 |
[M+NH4]+ | 750.76978 | 297.6 |
[M+K]+ | 771.69912 | 306.6 |
[M+H-H2O]+ | 715.73322 | 294.8 |
[M+HCOO]- | 777.73416 | 293.6 |
[M+CH3COO]- | 791.74981 | 295.9 |
[M+Na-2H]- | 753.71063 | 275.0 |
[M]+ | 732.73541 | 295.7 |
[M]- | 732.73651 | 295.7 |