CID 100992284
Phyllanthoside
Structural Information
- Molecular Formula
- C40H52O17
- SMILES
- C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)/C=C/C3=CC=CC=C3)[C@]4(CO4)[C@H]5CC[C@@H](C[C@H]5O2)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C)O)OC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)OC(=O)C)O
- InChI
- InChI=1S/C40H52O17/c1-19-17-48-40(16-28(19)54-29(43)14-11-24-9-7-6-8-10-24)39(18-49-39)26-13-12-25(15-27(26)57-40)36(47)56-38-35(34(53-23(5)42)31(45)21(3)51-38)55-37-32(46)33(52-22(4)41)30(44)20(2)50-37/h6-11,14,19-21,25-28,30-35,37-38,44-46H,12-13,15-18H2,1-5H3/b14-11+/t19-,20-,21-,25+,26+,27-,28+,30-,31-,32-,33+,34+,35-,37+,38+,39+,40+/m1/s1
- InChIKey
- VOTNXJVGRXZYOA-VFRDRLLTSA-N
- Compound name
- None
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 805.32771 | 263.8 |
[M+Na]+ | 827.30965 | 264.8 |
[M-H]- | 803.31315 | 263.2 |
[M+NH4]+ | 822.35425 | 265.0 |
[M+K]+ | 843.28359 | 262.1 |
[M+H-H2O]+ | 787.31769 | 254.8 |
[M+HCOO]- | 849.31863 | 266.4 |
[M+CH3COO]- | 863.33428 | 269.6 |
[M+Na-2H]- | 825.29510 | 287.3 |
[M]+ | 804.31988 | 273.0 |
[M]- | 804.32098 | 273.0 |