CID 171118862

2beta-hydroxymelianthusigenin

Structural Information

Molecular Formula
C28H36O9
SMILES
CC(=O)OC[C@@]12[C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@]15C[C@@H]6[C@H]([C@H]2O[C@@](O6)(O5)C)O)O)C7=COC(=O)C=C7)C
InChI
InChI=1S/C28H36O9/c1-15(29)34-14-27-18-6-9-24(2)17(16-4-5-21(30)33-13-16)8-11-28(24,32)19(18)7-10-26(27)12-20-22(31)23(27)36-25(3,35-20)37-26/h4-5,13,17-20,22-23,31-32H,6-12,14H2,1-3H3/t17-,18+,19-,20-,22-,23-,24-,25-,26+,27+,28+/m1/s1
InChIKey
CKMXQHHDSVXXST-XXESBLASSA-N
Compound name
[(1S,4R,5S,8R,9R,12S,13R,14S,16R,18R,21R)-5,21-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosan-13-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.23596 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.24324 199.6
[M+Na]+ 539.22518 202.1
[M-H]- 515.22868 200.1
[M+NH4]+ 534.26978 215.6
[M+K]+ 555.19912 203.0
[M+H-H2O]+ 499.23322 186.1
[M+HCOO]- 561.23416 189.4
[M+CH3COO]- 575.24981 203.3
[M+Na-2H]- 537.21063 206.4
[M]+ 516.23541 204.0
[M]- 516.23651 204.0
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.