CID 9802683

Posovolone

Structural Information

Molecular Formula
C26H40N2O3
SMILES
C[C@]12CC[C@@](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CN5C=CN=C5)C)(COC)O
InChI
InChI=1S/C26H40N2O3/c1-24-10-11-26(30,16-31-3)14-18(24)4-5-19-20-6-7-22(25(20,2)9-8-21(19)24)23(29)15-28-13-12-27-17-28/h12-13,17-22,30H,4-11,14-16H2,1-3H3/t18-,19-,20-,21-,22+,24-,25-,26+/m0/s1
InChIKey
BRVGKZNQWCQKTC-MVCIVNJCSA-N
Compound name
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-3-(methoxymethyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2-imidazol-1-ylethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

44
Patents

428.3039 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.31118 209.4
[M+Na]+ 451.29312 216.0
[M+NH4]+ 446.33772 220.8
[M+K]+ 467.26706 207.3
[M-H]- 427.29662 211.0
[M+Na-2H]- 449.27857 211.3
[M]+ 428.30335 210.9
[M]- 428.30445 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

patents stripe