CID 171666189

Chebi:231473

Structural Information

Molecular Formula
C28H40O5
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(CC=O)CO)C)C
InChI
InChI=1S/C28H40O5/c1-17(31)33-24-15-22-25(2,3)23(32)10-13-27(22,5)21-9-12-26(4)19(18(16-30)11-14-29)7-8-20(26)28(21,24)6/h8,10,13-14,18-19,21-22,24,30H,7,9,11-12,15-16H2,1-6H3/t18?,19-,21+,22-,24+,26-,27+,28-/m0/s1
InChIKey
GPXAIHWMFWUTGF-VYXIXSOMSA-N
Compound name
[(5R,7R,8R,9R,10R,13S,17S)-17-(1-hydroxy-4-oxobutan-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

456.28757 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.29485 209.6
[M+Na]+ 479.27679 216.3
[M+NH4]+ 474.32139 221.0
[M+K]+ 495.25073 205.2
[M-H]- 455.28029 209.5
[M+Na-2H]- 477.26224 211.9
[M]+ 456.28702 210.9
[M]- 456.28812 210.9
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.