CID 9821174

Niravoline

Structural Information

Molecular Formula
C22H25N3O3
SMILES
CN([C@@H]1[C@H](CC2=CC=CC=C12)N3CCCC3)C(=O)CC4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H25N3O3/c1-23(21(26)14-16-7-6-9-18(13-16)25(27)28)22-19-10-3-2-8-17(19)15-20(22)24-11-4-5-12-24/h2-3,6-10,13,20,22H,4-5,11-12,14-15H2,1H3/t20-,22-/m0/s1
InChIKey
ZSDAQBWGAOKTSI-UNMCSNQZSA-N
Compound name
N-methyl-2-(3-nitrophenyl)-N-[(1S,2S)-2-pyrrolidin-1-yl-2,3-dihydro-1H-inden-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

265
Patents

379.1896 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.19688 189.5
[M+Na]+ 402.17882 200.0
[M+NH4]+ 397.22342 197.0
[M+K]+ 418.15276 199.6
[M-H]- 378.18232 196.1
[M+Na-2H]- 400.16427 195.1
[M]+ 379.18905 192.5
[M]- 379.19015 192.5
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