CID 3033958

Nordinone

Structural Information

Molecular Formula
C20H28O2
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@@H](CC4=C3CCC4(C)C)O
InChI
InChI=1S/C20H28O2/c1-19(2)8-7-14-15-5-4-12-10-13(21)6-9-20(12,3)18(15)17(22)11-16(14)19/h10,15,17-18,22H,4-9,11H2,1-3H3/t15-,17+,18+,20-/m0/s1
InChIKey
ALFAUJVLIRDQGD-MMTROXRISA-N
Compound name
(8R,9S,10R,11R)-11-hydroxy-10,17,17-trimethyl-1,2,6,7,8,9,11,12,15,16-decahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

35
Patents

300.20892 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.216196 174.0
[M+Na]+ 323.198138 181.1
[M-H]- 299.201644 177.9
[M+NH4]+ 318.242743 197.7
[M+K]+ 339.172078 174.9
[M+H-H2O]+ 283.206180 168.1
[M+HCOO]- 345.207121 184.9
[M+CH3COO]- 359.222771 184.0
[M+Na-2H]- 321.183586 174.8
[M]+ 300.20837142 168.8
[M]- 300.20946858 168.8
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