CID 75048836
6-[[8a-[3-[4-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Structural Information
- Molecular Formula
- C63H100O31
- SMILES
- CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)C(=O)O)O)O)O)C)(C)C)O)O)O)OC9C(C(C(CO9)O)OC1C(C(C(C(O1)CO)O)O)O)O)OC1C(C(C(CO1)O)O)O
- InChI
- InChI=1S/C63H100O31/c1-23-45(89-51-40(75)34(69)26(65)20-83-51)47(91-52-43(78)46(28(67)22-84-52)90-53-41(76)37(72)36(71)29(19-64)87-53)44(79)55(86-23)93-49-35(70)27(66)21-85-56(49)94-57(82)63-16-15-58(2,3)17-25(63)24-9-10-31-60(6)13-12-33(88-54-42(77)38(73)39(74)48(92-54)50(80)81)59(4,5)30(60)11-14-61(31,7)62(24,8)18-32(63)68/h9,23,25-49,51-56,64-79H,10-22H2,1-8H3,(H,80,81)
- InChIKey
- FYEQTPKVWSYEIB-UHFFFAOYSA-N
- Compound name
- 6-[[8a-[3-[4-[3,5-dihydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1353.6322 | 367.1 |
| [M+Na]+ | 1375.6141 | 369.7 |
| [M-H]- | 1351.6176 | 366.2 |
| [M+NH4]+ | 1370.6587 | 368.1 |
| [M+K]+ | 1391.5881 | 361.4 |
| [M+H-H2O]+ | 1335.6222 | 369.4 |
| [M+HCOO]- | 1397.6231 | 367.1 |
| [M+CH3COO]- | 1411.6388 | 367.6 |
| [M+Na-2H]- | 1373.5996 | 395.3 |
| [M]+ | 1352.6244 | 369.0 |
| [M]- | 1352.6254 | 369.0 |
Literature stripe
Patent stripe
No patent data available for this compound.