CID 17413
2581-36-4
Structural Information
- Molecular Formula
- C17H16O6
- SMILES
- CC1=CC(=CC(=C1O)C(=O)O)CC2=CC(=C(C(=C2)C)O)C(=O)O
- InChI
- InChI=1S/C17H16O6/c1-8-3-10(6-12(14(8)18)16(20)21)5-11-4-9(2)15(19)13(7-11)17(22)23/h3-4,6-7,18-19H,5H2,1-2H3,(H,20,21)(H,22,23)
- InChIKey
- UPLNCYRSCVJILM-UHFFFAOYSA-N
- Compound name
- 5-[(3-carboxy-4-hydroxy-5-methylphenyl)methyl]-2-hydroxy-3-methylbenzoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 317.10198 | 169.1 |
[M+Na]+ | 339.08392 | 177.3 |
[M-H]- | 315.08742 | 171.8 |
[M+NH4]+ | 334.12852 | 181.2 |
[M+K]+ | 355.05786 | 173.6 |
[M+H-H2O]+ | 299.09196 | 162.5 |
[M+HCOO]- | 361.09290 | 185.8 |
[M+CH3COO]- | 375.10855 | 202.3 |
[M+Na-2H]- | 337.06937 | 167.3 |
[M]+ | 316.09415 | 170.3 |
[M]- | 316.09525 | 170.3 |