CID 124202071
4-hydroxy-5-(3',4'-dihydroxyphenyl)-valeric acid-o-methyl-o-glucuronide
Structural Information
- Molecular Formula
- C18H26O12
- SMILES
- C1=CC(=C(C=C1CC(CCC(=O)OCOC2C(C(C(C(O2)C(O)O)O)O)O)O)O)O
- InChI
- InChI=1S/C18H26O12/c19-9(5-8-1-3-10(20)11(21)6-8)2-4-12(22)28-7-29-18-15(25)13(23)14(24)16(30-18)17(26)27/h1,3,6,9,13-21,23-27H,2,4-5,7H2
- InChIKey
- KRZPFELARLSRKT-UHFFFAOYSA-N
- Compound name
- [6-(dihydroxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxymethyl 5-(3,4-dihydroxyphenyl)-4-hydroxypentanoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 435.14971 | 193.3 |
[M+Na]+ | 457.13165 | 193.9 |
[M-H]- | 433.13515 | 189.4 |
[M+NH4]+ | 452.17625 | 195.3 |
[M+K]+ | 473.10559 | 195.0 |
[M+H-H2O]+ | 417.13969 | 185.5 |
[M+HCOO]- | 479.14063 | 198.0 |
[M+CH3COO]- | 493.15628 | 215.9 |
[M+Na-2H]- | 455.11710 | 187.7 |
[M]+ | 434.14188 | 193.0 |
[M]- | 434.14298 | 193.0 |
Literature stripe
Patent stripe
No patent data available for this compound.