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
2
Annotation Hits

7
References

97
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.