CID 131752357
Chebi:185249
Structural Information
- Molecular Formula
- C23H31NO14S3
- SMILES
- COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC2C(C(C(C(O2)S/C(=N/OS(=O)(=O)O)/CC/C=C/S(=O)C)O)O)O
- InChI
- InChI=1S/C23H31NO14S3/c1-34-14-10-13(11-15(35-2)19(14)26)7-8-18(25)36-12-16-20(27)21(28)22(29)23(37-16)39-17(24-38-41(31,32)33)6-4-5-9-40(3)30/h5,7-11,16,20-23,26-29H,4,6,12H2,1-3H3,(H,31,32,33)/b8-7+,9-5+,24-17+
- InChIKey
- ZXXHJOWBIQIEDP-FKHFMQJFSA-N
- Compound name
- [3,4,5-trihydroxy-6-[(E)-C-[(E)-4-methylsulfinylbut-3-enyl]-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 642.09798 | 229.3 |
[M+Na]+ | 664.07992 | 225.1 |
[M-H]- | 640.08342 | 226.0 |
[M+NH4]+ | 659.12452 | 224.6 |
[M+K]+ | 680.05386 | 221.8 |
[M+H-H2O]+ | 624.08796 | 221.0 |
[M+HCOO]- | 686.08890 | 223.6 |
[M+CH3COO]- | 700.10455 | 253.7 |
[M+Na-2H]- | 662.06537 | 229.4 |
[M]+ | 641.09015 | 235.9 |
[M]- | 641.09125 | 235.9 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.