CID 85230095
6-[[8a-[3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
Structural Information
- Molecular Formula
- C64H100O31
- SMILES
- CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C6(CCC(C(C6CCC5(C4(CC3)C)C)(C)C=O)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)(C)C)OC9C(C(C(C(O9)C)OC1C(C(C(CO1)O)OC1C(C(C(CO1)O)O)O)O)O)O)O)O
- InChI
- InChI=1S/C64H100O31/c1-24-34(69)38(73)49(93-54-44(79)41(76)46(25(2)87-54)90-53-45(80)47(29(68)22-85-53)91-52-42(77)35(70)28(67)21-84-52)56(86-24)95-58(83)64-17-15-59(3,4)19-27(64)26-9-10-32-60(5)13-12-33(61(6,23-66)31(60)11-14-63(32,8)62(26,7)16-18-64)89-57-50(40(75)39(74)48(92-57)51(81)82)94-55-43(78)37(72)36(71)30(20-65)88-55/h9,23-25,27-50,52-57,65,67-80H,10-22H2,1-8H3,(H,81,82)
- InChIKey
- WTPMILJLGNKZSN-UHFFFAOYSA-N
- Compound name
- 6-[[8a-[3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1365.6322 | 368.7 |
| [M+Na]+ | 1387.6141 | 371.0 |
| [M-H]- | 1363.6176 | 367.9 |
| [M+NH4]+ | 1382.6587 | 369.6 |
| [M+K]+ | 1403.5881 | 362.3 |
| [M+H-H2O]+ | 1347.6222 | 370.9 |
| [M+HCOO]- | 1409.6231 | 368.6 |
| [M+CH3COO]- | 1423.6388 | 369.1 |
| [M+Na-2H]- | 1385.5996 | 396.8 |
| [M]+ | 1364.6244 | 370.8 |
| [M]- | 1364.6254 | 370.8 |
Literature stripe
Patent stripe
