CID 131751564
16-[5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
Structural Information
- Molecular Formula
- C62H102O33
- SMILES
- CC1C2C(CC3C2(C(=O)CC4C3CCC5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
- InChI
- InChI=1S/C62H102O33/c1-21(19-83-54-46(78)42(74)39(71)31(15-63)87-54)8-11-62(82)22(2)36-30(95-62)13-28-26-7-6-24-12-25(9-10-60(24,4)27(26)14-35(68)61(28,36)5)86-57-48(80)44(76)50(33(17-65)89-57)91-58-49(81)52(93-56-47(79)41(73)37(69)23(3)85-56)51(34(18-66)90-58)92-59-53(43(75)40(72)32(16-64)88-59)94-55-45(77)38(70)29(67)20-84-55/h21-34,36-59,63-67,69-82H,6-20H2,1-5H3
- InChIKey
- IDJXJAJYEFRBPY-UHFFFAOYSA-N
- Compound name
- 16-[5-[5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-10-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1375.6377 | 352.2 |
| [M+Na]+ | 1397.6196 | 355.4 |
| [M-H]- | 1373.6231 | 353.1 |
| [M+NH4]+ | 1392.6642 | 354.6 |
| [M+K]+ | 1413.5936 | 358.5 |
| [M+H-H2O]+ | 1357.6277 | 359.5 |
| [M+HCOO]- | 1419.6286 | 353.7 |
| [M+CH3COO]- | 1433.6443 | 354.4 |
| [M+Na-2H]- | 1395.6051 | 379.3 |
| [M]+ | 1374.6299 | 353.1 |
| [M]- | 1374.6309 | 353.1 |
Literature stripe
Patent stripe
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