CID 4486613
Schembl17220945
Structural Information
- Molecular Formula
- C14H16O10
- SMILES
- C1C(C(C(CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O
- InChI
- InChI=1S/C14H16O10/c15-6-1-5(2-7(16)10(6)18)12(20)24-9-4-14(23,13(21)22)3-8(17)11(9)19/h1-2,8-9,11,15-19,23H,3-4H2,(H,21,22)
- InChIKey
- LDPLFHGGZNSKDS-UHFFFAOYSA-N
- Compound name
- 1,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxycyclohexane-1-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 345.08162 | 170.4 |
[M+Na]+ | 367.06356 | 175.6 |
[M-H]- | 343.06706 | 168.3 |
[M+NH4]+ | 362.10816 | 180.6 |
[M+K]+ | 383.03750 | 174.5 |
[M+H-H2O]+ | 327.07160 | 165.5 |
[M+HCOO]- | 389.07254 | 179.7 |
[M+CH3COO]- | 403.08819 | 198.0 |
[M+Na-2H]- | 365.04901 | 168.6 |
[M]+ | 344.07379 | 167.5 |
[M]- | 344.07489 | 167.5 |