CID 10711997

L-39

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

21
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.