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

compound 2d structure
1
Annotation Hits

6
References

16
Patents

804.32043 Da
Monoisotopic Mass

1.6
XlogP (predicted)

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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe