CID 85708
2-ethylstearic acid
Structural Information
- Molecular Formula
- C20H40O2
- SMILES
- CCCCCCCCCCCCCCCCC(CC)C(=O)O
- InChI
- InChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(4-2)20(21)22/h19H,3-18H2,1-2H3,(H,21,22)
- InChIKey
- OHIOERKSFVRABL-UHFFFAOYSA-N
- Compound name
- 2-ethyloctadecanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 313.31011 | 189.1 |
[M+Na]+ | 335.29205 | 189.9 |
[M-H]- | 311.29555 | 185.4 |
[M+NH4]+ | 330.33665 | 203.1 |
[M+K]+ | 351.26599 | 186.3 |
[M+H-H2O]+ | 295.30009 | 182.2 |
[M+HCOO]- | 357.30103 | 205.4 |
[M+CH3COO]- | 371.31668 | 211.2 |
[M+Na-2H]- | 333.27750 | 185.6 |
[M]+ | 312.30228 | 194.6 |
[M]- | 312.30338 | 194.6 |