CID 118753097
Chembl3526642
Structural Information
- Molecular Formula
- C14H18O3
- SMILES
- CC1=CC2=C(C(=C1C)C)C(=O)[C@]([C@@H]2O)(C)CO
- InChI
- InChI=1S/C14H18O3/c1-7-5-10-11(9(3)8(7)2)13(17)14(4,6-15)12(10)16/h5,12,15-16H,6H2,1-4H3/t12-,14-/m1/s1
- InChIKey
- SSZXMDXDAMPGBX-TZMCWYRMSA-N
- Compound name
- (2R,3R)-3-hydroxy-2-(hydroxymethyl)-2,5,6,7-tetramethyl-3H-inden-1-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 235.13288 | 149.6 |
[M+Na]+ | 257.11482 | 161.0 |
[M-H]- | 233.11832 | 153.0 |
[M+NH4]+ | 252.15942 | 172.5 |
[M+K]+ | 273.08876 | 156.9 |
[M+H-H2O]+ | 217.12286 | 146.5 |
[M+HCOO]- | 279.12380 | 169.4 |
[M+CH3COO]- | 293.13945 | 191.1 |
[M+Na-2H]- | 255.10027 | 151.7 |
[M]+ | 234.12505 | 152.1 |
[M]- | 234.12615 | 152.1 |
Literature stripe
Patent stripe
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