CID 171666187

Chebi:231471

Structural Information

Molecular Formula
C32H48O6
SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)C(C[C@H]([C@H]5C(O5)(C)C)O)CO)C)C
InChI
InChI=1S/C32H48O6/c1-18(34)37-26-16-24-28(2,3)25(36)12-14-31(24,7)23-11-13-30(6)20(9-10-22(30)32(23,26)8)19(17-33)15-21(35)27-29(4,5)38-27/h10,12,14,19-21,23-24,26-27,33,35H,9,11,13,15-17H2,1-8H3/t19?,20-,21+,23+,24-,26+,27-,30-,31+,32-/m0/s1
InChIKey
WWUAPUNRXYKGPI-ILYBAXELSA-N
Compound name
[(5R,7R,8R,9R,10R,13S,17S)-17-[(4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-1,4-dihydroxybutan-2-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

528.3451 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.352376 219.9
[M+Na]+ 551.334318 226.0
[M-H]- 527.337824 225.0
[M+NH4]+ 546.378923 232.7
[M+K]+ 567.308258 225.5
[M+H-H2O]+ 511.342360 218.1
[M+HCOO]- 573.343301 219.6
[M+CH3COO]- 587.358951 248.7
[M+Na-2H]- 549.319766 217.6
[M]+ 528.34455142 225.8
[M]- 528.34564858 225.8
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

No patent data available for this compound.