CID 131752693
7,8,9,12,13,14,24,25,26,29,30,31,34,35,36-pentadecahydroxy-45-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2h-chromen-6-yl]-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,11,13,15,23,25,27(46),28(44),29,31,33(38),34,36-pentadecaene-4,17,22,39,43-pentone
Structural Information
- Molecular Formula
- C56H38O32
- SMILES
- C1C(C(OC2=C1C(=C(C(=C2)O)C3C4C5C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC(=O)C9=C(C(=C(C(=C9)C1=C(C(=C(C(=C1O)O)O)C1=C(C3=C(C(=C1O)O)O)C(=O)O4)C(=O)O5)O)O)O)O)C1=CC(=C(C(=C1)O)O)O)O
- InChI
- InChI=1S/C56H38O32/c57-15-7-21-10(4-20(62)48(84-21)9-1-16(58)36(66)17(59)2-9)33(63)26(15)30-29-32-28(43(73)47(77)44(29)74)27-31-23(41(71)46(76)42(27)72)11-3-14(35(65)45(75)34(11)64)54(80)85-22-8-83-52(78)12-5-18(60)37(67)39(69)24(12)25-13(6-19(61)38(68)40(25)70)53(79)86-49(22)51(88-55(31)81)50(30)87-56(32)82/h1-3,5-7,20,22,30,48-51,57-77H,4,8H2
- InChIKey
- TVSNZNUKUFVIQS-UHFFFAOYSA-N
- Compound name
- 7,8,9,12,13,14,24,25,26,29,30,31,34,35,36-pentadecahydroxy-45-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-6-yl]-3,18,21,40,42-pentaoxanonacyclo[26.13.3.123,27.137,41.02,20.05,10.011,16.032,44.033,38]hexatetraconta-5,7,9,11,13,15,23,25,27(46),28(44),29,31,33(38),34,36-pentadecaene-4,17,22,39,43-pentone
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
| Adduct | m/z | Predicted CCS (Ų) |
|---|---|---|
| [M+H]+ | 1223.1419 | 306.5 |
| [M+Na]+ | 1245.1238 | 321.8 |
| [M-H]- | 1221.1273 | 309.4 |
| [M+NH4]+ | 1240.1684 | 312.1 |
| [M+K]+ | 1261.0978 | 301.4 |
| [M+H-H2O]+ | 1205.1319 | 304.0 |
| [M+HCOO]- | 1267.1328 | 312.2 |
| [M+CH3COO]- | 1281.1485 | 313.5 |
| [M+Na-2H]- | 1243.1093 | 325.3 |
| [M]+ | 1222.1341 | 326.0 |
| [M]- | 1222.1351 | 326.0 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.