CID 171666181

Chebi:231465

Structural Information

Molecular Formula
C32H48O7
SMILES
CC(=O)O[C@H]1[C@@H](C[C@@H](O1)[C@H]2C(O2)(C)C)[C@@H]3CC=C4[C@]3(CC[C@H]5[C@]4([C@@H](C[C@@H]6[C@@]5(C(CC(=O)C6(C)C)O)C)O)C)C
InChI
InChI=1S/C32H48O7/c1-16(33)37-27-17(13-19(38-27)26-29(4,5)39-26)18-9-10-20-30(18,6)12-11-21-31(20,7)24(35)14-22-28(2,3)23(34)15-25(36)32(21,22)8/h10,17-19,21-22,24-27,35-36H,9,11-15H2,1-8H3/t17-,18-,19+,21-,22-,24+,25?,26-,27+,30-,31-,32+/m0/s1
InChIKey
KDBMZUSEVIPVDJ-IOFXMLJZSA-N
Compound name
[(2S,3S,5R)-3-[(5R,7R,8R,9R,10R,13S,17S)-1,7-dihydroxy-4,4,8,10,13-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-5-[(2S)-3,3-dimethyloxiran-2-yl]oxolan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.34 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.34728 218.4
[M+Na]+ 567.32922 226.7
[M+NH4]+ 562.37382 231.3
[M+K]+ 583.30316 219.3
[M-H]- 543.33272 230.6
[M+Na-2H]- 565.31467 223.3
[M]+ 544.33945 224.9
[M]- 544.34055 224.9
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.