CID 171117831

Ajugacetalsterone b

Structural Information

Molecular Formula
C31H48O9
SMILES
CC[C@@H]1[C@@H]([C@H](O[C@@H]1[C@H]([C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)OC(=O)C)O)C
InChI
InChI=1S/C31H48O9/c1-7-17-15(2)27(36)40-25(17)26(39-16(3)32)30(6,37)24-9-11-31(38)19-12-21(33)20-13-22(34)23(35)14-28(20,4)18(19)8-10-29(24,31)5/h12,15,17-18,20,22-27,34-38H,7-11,13-14H2,1-6H3/t15-,17+,18-,20-,22+,23-,24-,25-,26+,27-,28+,29+,30+,31+/m0/s1
InChIKey
CUNHPNIAENBHKW-QHGIWIFCSA-N
Compound name
[(1R,2R)-1-[(2S,3R,4S,5S)-3-ethyl-5-hydroxy-4-methyloxolan-2-yl]-2-hydroxy-2-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.32983 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.33711 232.1
[M+Na]+ 587.31905 233.5
[M-H]- 563.32255 232.8
[M+NH4]+ 582.36365 244.1
[M+K]+ 603.29299 231.9
[M+H-H2O]+ 547.32709 231.6
[M+HCOO]- 609.32803 227.0
[M+CH3COO]- 623.34368 249.6
[M+Na-2H]- 585.30450 227.2
[M]+ 564.32928 229.5
[M]- 564.33038 229.5
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.