CID 5319323
26296-54-8
Structural Information
- Molecular Formula
- C22H22O10
- SMILES
- CC1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2=O)C=C(C=C4O)OC
- InChI
- InChI=1S/C22H22O10/c1-8-3-10-16(19(27)15-11(17(10)25)5-9(30-2)6-12(15)24)13(4-8)31-22-21(29)20(28)18(26)14(7-23)32-22/h3-6,14,18,20-24,26,28-29H,7H2,1-2H3/t14-,18-,20+,21-,22-/m1/s1
- InChIKey
- WLXGUTUUWXVZNM-DQMLXFRHSA-N
- Compound name
- 1-hydroxy-3-methoxy-6-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 447.12858 | 200.1 |
[M+Na]+ | 469.11052 | 207.4 |
[M-H]- | 445.11402 | 203.4 |
[M+NH4]+ | 464.15512 | 206.8 |
[M+K]+ | 485.08446 | 206.3 |
[M+H-H2O]+ | 429.11856 | 192.0 |
[M+HCOO]- | 491.11950 | 208.0 |
[M+CH3COO]- | 505.13515 | 229.4 |
[M+Na-2H]- | 467.09597 | 198.9 |
[M]+ | 446.12075 | 203.2 |
[M]- | 446.12185 | 203.2 |