CID 9543642
12,14-pentacosadiynoic acid
Structural Information
- Molecular Formula
- C25H42O2
- SMILES
- CCCCCCCCCCC#CC#CCCCCCCCCCCC(=O)O
- InChI
- InChI=1S/C25H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25(26)27/h2-10,15-24H2,1H3,(H,26,27)
- InChIKey
- WGUBUTPKAGTFAB-UHFFFAOYSA-N
- Compound name
- pentacosa-12,14-diynoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 375.32576 | 185.9 |
[M+Na]+ | 397.30770 | 191.2 |
[M-H]- | 373.31120 | 184.3 |
[M+NH4]+ | 392.35230 | 193.9 |
[M+K]+ | 413.28164 | 185.3 |
[M+H-H2O]+ | 357.31574 | 171.3 |
[M+HCOO]- | 419.31668 | 191.5 |
[M+CH3COO]- | 433.33233 | 232.9 |
[M+Na-2H]- | 395.29315 | 182.3 |
[M]+ | 374.31793 | 182.2 |
[M]- | 374.31903 | 182.2 |