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 215.8
[M+Na]+ 567.32922 223.3
[M-H]- 543.33272 224.8
[M+NH4]+ 562.37382 228.7
[M+K]+ 583.30316 223.0
[M+H-H2O]+ 527.33726 215.6
[M+HCOO]- 589.33820 214.0
[M+CH3COO]- 603.35385 251.1
[M+Na-2H]- 565.31467 212.6
[M]+ 544.33945 220.8
[M]- 544.34055 220.8
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.