CID 482720
Chembl445207
Structural Information
- Molecular Formula
- C15H24O3
- SMILES
- CC1=CC(=C(C=C1)[C@@H](C)CC[C@@H](C(C)(C)O)O)O
- InChI
- InChI=1S/C15H24O3/c1-10-5-7-12(13(16)9-10)11(2)6-8-14(17)15(3,4)18/h5,7,9,11,14,16-18H,6,8H2,1-4H3/t11-,14-/m0/s1
- InChIKey
- KTAWETOFXZGHAI-FZMZJTMJSA-N
- Compound name
- (3S,6S)-6-(2-hydroxy-4-methylphenyl)-2-methylheptane-2,3-diol
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 253.17983 | 161.3 |
[M+Na]+ | 275.16177 | 166.5 |
[M-H]- | 251.16527 | 160.7 |
[M+NH4]+ | 270.20637 | 176.8 |
[M+K]+ | 291.13571 | 163.7 |
[M+H-H2O]+ | 235.16981 | 156.2 |
[M+HCOO]- | 297.17075 | 176.4 |
[M+CH3COO]- | 311.18640 | 192.4 |
[M+Na-2H]- | 273.14722 | 161.8 |
[M]+ | 252.17200 | 161.1 |
[M]- | 252.17310 | 161.1 |
Literature stripe
Patent stripe
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