CID 475448

(1s,3as,3bs,9ar,9bs,11as)-9a,11a-dimethyl-n-[4-nitro-3-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide

Structural Information

Molecular Formula
C26H30F3N3O4
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC4=CC(=C(C=C4)[N+](=O)[O-])C(F)(F)F)CC=C5[C@@]3(CCC(=O)N5)C
InChI
InChI=1S/C26H30F3N3O4/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(33)31-21)16(24)5-6-18(24)23(34)30-14-3-7-20(32(35)36)19(13-14)26(27,28)29/h3,7-8,13,15-18H,4-6,9-12H2,1-2H3,(H,30,34)(H,31,33)/t15-,16-,17-,18+,24-,25+/m0/s1
InChIKey
WIIDVNHUUXSJMZ-IVFONSFGSA-N
Compound name
(1S,3aS,3bS,9aR,9bS,11aS)-9a,11a-dimethyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-7-oxo-1,2,3,3a,3b,4,6,8,9,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

505.21884 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.22612 215.5
[M+Na]+ 528.20806 217.7
[M-H]- 504.21156 215.7
[M+NH4]+ 523.25266 226.7
[M+K]+ 544.18200 207.2
[M+H-H2O]+ 488.21610 209.2
[M+HCOO]- 550.21704 218.9
[M+CH3COO]- 564.23269 236.7
[M+Na-2H]- 526.19351 216.8
[M]+ 505.21829 202.7
[M]- 505.21939 202.7
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

No patent data available for this compound.