CID 16130316
Schimawalin b
Structural Information
- Molecular Formula
- C75H52O48
- SMILES
- C1C(=O)C2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)OC4C(C(C(OC4O1)OC(=O)C5=CC(=C(C(=C5OC6=C(C7=C8C(=C6)C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O7)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC1=C(C(=C(C=C1C(=O)OC(C=O)C(C(C(CO)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
- InChI
- InChI=1S/C75H52O48/c76-13-35(88)51(97)60(116-66(104)16-1-25(78)44(90)26(79)2-16)39(14-77)115-72(110)23-9-32(85)48(94)56(102)58(23)113-37-11-21-41(55(101)52(37)98)40-19(7-31(84)47(93)54(40)100)36(89)15-112-74-64(121-70(21)108)63(119-67(105)17-3-27(80)45(91)28(81)4-17)65(120-68(106)18-5-29(82)46(92)30(83)6-18)75(123-74)122-73(111)24-10-33(86)49(95)57(103)59(24)114-38-12-22-43-42-20(69(107)118-62(43)53(38)99)8-34(87)50(96)61(42)117-71(22)109/h1-12,14,35,39,51,60,63-65,74-76,78-88,90-103H,13,15H2
- InChIKey
- DLUUWUXPYGQUJI-UHFFFAOYSA-N
- Compound name
- [3,4,21,22,23-pentahydroxy-8,18-dioxo-11,12-bis[(3,4,5-trihydroxybenzoyl)oxy]-5-[2,3,4-trihydroxy-6-[4,5,6-trihydroxy-1-oxo-3-(3,4,5-trihydroxybenzoyl)oxyhexan-2-yl]oxycarbonylphenoxy]-9,14,16-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1721.1701 | 378.5 |
| [M+Na]+ | 1743.1520 | 390.5 |
| [M-H]- | 1719.1555 | 394.9 |
| [M+NH4]+ | 1738.1966 | 385.4 |
| [M+K]+ | 1759.1260 | 374.0 |
| [M+H-H2O]+ | 1703.1601 | 372.6 |
| [M+HCOO]- | 1765.1610 | 383.5 |
| [M+CH3COO]- | 1779.1767 | 382.8 |
| [M+Na-2H]- | 1741.1375 | 402.6 |
| [M]+ | 1720.1623 | 392.9 |
| [M]- | 1720.1633 | 392.9 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.