CID 105242
Octadecyl heptanoate
Structural Information
- Molecular Formula
- C25H50O2
- SMILES
- CCCCCCCCCCCCCCCCCCOC(=O)CCCCCC
- InChI
- InChI=1S/C25H50O2/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-22-24-27-25(26)23-21-8-6-4-2/h3-24H2,1-2H3
- InChIKey
- ABTZKZVAJTXGNN-UHFFFAOYSA-N
- Compound name
- octadecyl heptanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 383.38835 | 210.3 |
[M+Na]+ | 405.37029 | 209.8 |
[M-H]- | 381.37379 | 207.0 |
[M+NH4]+ | 400.41489 | 222.4 |
[M+K]+ | 421.34423 | 205.3 |
[M+H-H2O]+ | 365.37833 | 202.2 |
[M+HCOO]- | 427.37927 | 227.5 |
[M+CH3COO]- | 441.39492 | 227.1 |
[M+Na-2H]- | 403.35574 | 206.0 |
[M]+ | 382.38052 | 220.3 |
[M]- | 382.38162 | 220.3 |