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]+ 529.35238 219.9
[M+Na]+ 551.33432 226.0
[M-H]- 527.33782 225.0
[M+NH4]+ 546.37892 232.7
[M+K]+ 567.30826 225.5
[M+H-H2O]+ 511.34236 218.1
[M+HCOO]- 573.34330 219.6
[M+CH3COO]- 587.35895 248.7
[M+Na-2H]- 549.31977 217.6
[M]+ 528.34455 225.8
[M]- 528.34565 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.