CID 42891
Isostearyl neopentanoate
Structural Information
- Molecular Formula
- C23H46O2
- SMILES
- CC(C)CCCCCCCCCCCCCCCOC(=O)C(C)(C)C
- InChI
- InChI=1S/C23H46O2/c1-21(2)19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-25-22(24)23(3,4)5/h21H,6-20H2,1-5H3
- InChIKey
- JSOVGYMVTPPEND-UHFFFAOYSA-N
- Compound name
- 16-methylheptadecyl 2,2-dimethylpropanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 355.35708 | 201.9 |
[M+Na]+ | 377.33902 | 202.6 |
[M-H]- | 353.34252 | 199.6 |
[M+NH4]+ | 372.38362 | 215.3 |
[M+K]+ | 393.31296 | 199.6 |
[M+H-H2O]+ | 337.34706 | 195.1 |
[M+HCOO]- | 399.34800 | 217.3 |
[M+CH3COO]- | 413.36365 | 221.8 |
[M+Na-2H]- | 375.32447 | 198.2 |
[M]+ | 354.34925 | 210.0 |
[M]- | 354.35035 | 210.0 |