Structural Information

Molecular Formula
C22H27NO2
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CC=NO5)C
InChI
InChI=1S/C22H27NO2/c1-21-10-7-15(24)13-14(21)3-4-16-17-5-6-19(20-9-12-23-25-20)22(17,2)11-8-18(16)21/h6,9,12-13,16-18H,3-5,7-8,10-11H2,1-2H3/t16-,17-,18-,21-,22-/m0/s1
InChIKey
ODOKPGQFNOPGEE-SPAGYVKCSA-N
Compound name
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-(1,2-oxazol-5-yl)-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

23
Patents

337.2042 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.21148 182.8
[M+Na]+ 360.19342 189.9
[M-H]- 336.19692 190.5
[M+NH4]+ 355.23802 203.9
[M+K]+ 376.16736 184.5
[M+H-H2O]+ 320.20146 174.6
[M+HCOO]- 382.20240 194.7
[M+CH3COO]- 396.21805 192.7
[M+Na-2H]- 358.17887 182.4
[M]+ 337.20365 179.0
[M]- 337.20475 179.0
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