CID 14009228

19-noretiocholanolone

Structural Information

Molecular Formula
C18H28O2
SMILES
C[C@]12CC[C@@H]3[C@H]4CC[C@H](C[C@H]4CC[C@H]3[C@@H]1CCC2=O)O
InChI
InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h11-16,19H,2-10H2,1H3/t11-,12-,13+,14-,15-,16+,18+/m1/s1
InChIKey
UOUIARGWRPHDBX-DHMVHTBWSA-N
Compound name
(3R,5R,8R,9R,10S,13S,14S)-3-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-1H-cyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

71
References

99
Patents

276.20892 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.21620 168.9
[M+Na]+ 299.19814 177.6
[M+NH4]+ 294.24274 180.5
[M+K]+ 315.17208 170.1
[M-H]- 275.20164 171.5
[M+Na-2H]- 297.18359 169.4
[M]+ 276.20837 170.8
[M]- 276.20947 170.8
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

patents stripe