CID 93483269

Ns00062044

Structural Information

Molecular Formula
C20H25N3O4
SMILES
CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C(=NC=C3)C=CC(=C4[N+](=O)[O-])OC)O
InChI
InChI=1S/C20H25N3O4/c1-3-12-11-22-9-7-13(12)10-16(22)20(24)14-6-8-21-15-4-5-17(27-2)19(18(14)15)23(25)26/h4-6,8,12-13,16,20,24H,3,7,9-11H2,1-2H3/t12-,13-,16-,20+/m0/s1
InChIKey
LDLGHWSMRGQDQW-SFZJTNDWSA-N
Compound name
(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-5-nitroquinolin-4-yl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.1845 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.191776 181.0
[M+Na]+ 394.173718 181.8
[M-H]- 370.177224 177.1
[M+NH4]+ 389.218323 193.5
[M+K]+ 410.147658 174.6
[M+H-H2O]+ 354.181760 176.1
[M+HCOO]- 416.182701 186.0
[M+CH3COO]- 430.198351 218.1
[M+Na-2H]- 392.159166 190.1
[M]+ 371.18395142 181.2
[M]- 371.18504858 181.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.