CID 23955877
87667-61-6
Structural Information
- Molecular Formula
- C23H28O12
- SMILES
- C[C@@]1(CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C4=CC=C(C=C4)O)O)O)O)O
- InChI
- InChI=1S/C23H28O12/c1-23(31)7-6-12-13(19(28)29)8-33-21(15(12)23)35-22-18(27)17(26)16(25)14(34-22)9-32-20(30)10-2-4-11(24)5-3-10/h2-5,8,12,14-18,21-22,24-27,31H,6-7,9H2,1H3,(H,28,29)/t12-,14-,15-,16-,17+,18-,21+,22+,23+/m1/s1
- InChIKey
- IUXOFSAPFXGQID-KLZCBZFCSA-N
- Compound name
- (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 497.16536 | 208.0 |
[M+Na]+ | 519.14730 | 209.9 |
[M-H]- | 495.15080 | 211.6 |
[M+NH4]+ | 514.19190 | 212.2 |
[M+K]+ | 535.12124 | 211.9 |
[M+H-H2O]+ | 479.15534 | 202.2 |
[M+HCOO]- | 541.15628 | 211.4 |
[M+CH3COO]- | 555.17193 | 231.5 |
[M+Na-2H]- | 517.13275 | 204.4 |
[M]+ | 496.15753 | 208.3 |
[M]- | 496.15863 | 208.3 |
Literature stripe
Patent stripe
No patent data available for this compound.