CID 85236310
3-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol 2-o-(galloyl-glucoside)
Structural Information
- Molecular Formula
- C23H28O13
- SMILES
- COC1=C(C=CC(=C1)CC(CO)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O
- InChI
- InChI=1S/C23H28O13/c1-33-16-5-10(2-3-13(16)25)4-12(8-24)35-23-21(31)20(30)19(29)17(36-23)9-34-22(32)11-6-14(26)18(28)15(27)7-11/h2-3,5-7,12,17,19-21,23-31H,4,8-9H2,1H3
- InChIKey
- DNVSCVOVXAMHOG-UHFFFAOYSA-N
- Compound name
- [3,4,5-trihydroxy-6-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 513.16028 | 212.5 |
[M+Na]+ | 535.14222 | 213.9 |
[M-H]- | 511.14572 | 212.5 |
[M+NH4]+ | 530.18682 | 211.4 |
[M+K]+ | 551.11616 | 215.6 |
[M+H-H2O]+ | 495.15026 | 202.9 |
[M+HCOO]- | 557.15120 | 217.5 |
[M+CH3COO]- | 571.16685 | 233.6 |
[M+Na-2H]- | 533.12767 | 206.4 |
[M]+ | 512.15245 | 214.6 |
[M]- | 512.15355 | 214.6 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.