CID 11122707
3s,11s-dimethylheptacosan-2-one
Structural Information
- Molecular Formula
- C29H58O
- SMILES
- CCCCCCCCCCCCCCCC[C@H](C)CCCCCCC[C@H](C)C(=O)C
- InChI
- InChI=1S/C29H58O/c1-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24-27(2)25-22-19-17-20-23-26-28(3)29(4)30/h27-28H,5-26H2,1-4H3/t27-,28-/m0/s1
- InChIKey
- USIUQTWXNFDIOS-NSOVKSMOSA-N
- Compound name
- (3S,11S)-3,11-dimethylheptacosan-2-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 423.45604 | 226.2 |
[M+Na]+ | 445.43798 | 223.6 |
[M-H]- | 421.44148 | 222.3 |
[M+NH4]+ | 440.48258 | 226.6 |
[M+K]+ | 461.41192 | 218.5 |
[M+H-H2O]+ | 405.44602 | 217.8 |
[M+HCOO]- | 467.44696 | 230.6 |
[M+CH3COO]- | 481.46261 | 239.1 |
[M+Na-2H]- | 443.42343 | 217.2 |
[M]+ | 422.44821 | 235.0 |
[M]- | 422.44931 | 235.0 |
Literature stripe
Patent stripe
No patent data available for this compound.