CID 475447

103335-54-2

Structural Information

Molecular Formula
C19H27NO3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)O)CC=C4[C@@]3(CCC(=O)N4)C
InChI
InChI=1S/C19H27NO3/c1-18-9-7-13-11(12(18)4-5-14(18)17(22)23)3-6-15-19(13,2)10-8-16(21)20-15/h6,11-14H,3-5,7-10H2,1-2H3,(H,20,21)(H,22,23)/t11-,12-,13-,14+,18-,19+/m0/s1
InChIKey
WNUUCDPRBZUXGL-UUBMZHIOSA-N
Compound name
(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

55
Patents

317.1991 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.20638 178.9
[M+Na]+ 340.18832 186.7
[M+NH4]+ 335.23292 189.6
[M+K]+ 356.16226 178.9
[M-H]- 316.19182 179.2
[M+Na-2H]- 338.17377 179.6
[M]+ 317.19855 180.0
[M]- 317.19965 180.0
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