CID 171120531

Melianthusigenin

Structural Information

Molecular Formula
C28H36O8
SMILES
CC(=O)OC[C@@]12[C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@]15C[C@@H]6C[C@H]2O[C@@](O6)(O5)C)O)C7=COC(=O)C=C7)C
InChI
InChI=1S/C28H36O8/c1-16(29)33-15-27-20-6-9-24(2)19(17-4-5-23(30)32-14-17)8-11-28(24,31)21(20)7-10-26(27)13-18-12-22(27)35-25(3,34-18)36-26/h4-5,14,18-22,31H,6-13,15H2,1-3H3/t18-,19+,20-,21+,22+,24+,25+,26-,27-,28-/m0/s1
InChIKey
RRDZJCCZVWCHID-NSRWUMAOSA-N
Compound name
[(1S,4R,5S,8R,9R,12S,13R,14R,16R,18S)-5-hydroxy-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

500.24103 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.24831 195.5
[M+Na]+ 523.23025 197.9
[M-H]- 499.23375 197.0
[M+NH4]+ 518.27485 212.6
[M+K]+ 539.20419 198.4
[M+H-H2O]+ 483.23829 181.0
[M+HCOO]- 545.23923 186.9
[M+CH3COO]- 559.25488 199.8
[M+Na-2H]- 521.21570 202.1
[M]+ 500.24048 199.2
[M]- 500.24158 199.2
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.