CID 118753153
Chembl3526790
Structural Information
- Molecular Formula
- C21H28O9
- SMILES
- CC1=CC2=C(C(=C1CCO)C)C(=O)[C@](C2)(C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
- InChI
- InChI=1S/C21H28O9/c1-9-6-11-7-21(3,18(26)13(11)10(2)12(9)4-5-22)8-29-20-16(25)14(23)15(24)17(30-20)19(27)28/h6,14-17,20,22-25H,4-5,7-8H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,20+,21-/m0/s1
- InChIKey
- QSHDVHAOMMBPQB-OBEJHBQOSA-N
- Compound name
- (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S)-5-(2-hydroxyethyl)-2,4,6-trimethyl-3-oxo-1H-inden-2-yl]methoxy]oxane-2-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 425.18062 | 195.2 |
[M+Na]+ | 447.16256 | 201.3 |
[M-H]- | 423.16606 | 197.2 |
[M+NH4]+ | 442.20716 | 205.9 |
[M+K]+ | 463.13650 | 199.6 |
[M+H-H2O]+ | 407.17060 | 190.9 |
[M+HCOO]- | 469.17154 | 203.8 |
[M+CH3COO]- | 483.18719 | 222.2 |
[M+Na-2H]- | 445.14801 | 191.3 |
[M]+ | 424.17279 | 197.6 |
[M]- | 424.17389 | 197.6 |
Literature stripe
Patent stripe
No patent data available for this compound.