CID 40112

Amafolone

Structural Information

Molecular Formula
C19H31NO2
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)N)O)C
InChI
InChI=1S/C19H31NO2/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h11-16,21H,3-10,20H2,1-2H3/t11-,12-,13-,14-,15-,16-,18-,19-/m0/s1
InChIKey
QPRBHGIRKWZUFJ-PPMYXAGCSA-N
Compound name
(2S,3S,5S,8R,9S,10S,13S,14S)-3-amino-2-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

13
Patents

305.23547 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.24275 175.6
[M+Na]+ 328.22469 182.8
[M+NH4]+ 323.26929 187.7
[M+K]+ 344.19863 174.2
[M-H]- 304.22819 178.0
[M+Na-2H]- 326.21014 176.5
[M]+ 305.23492 177.3
[M]- 305.23602 177.3
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