CID 3059380

Exo-2-methoxy-5-nitro-n-(8-(phenylmethyl)-8-azabicyclo(3.2.1)oct-3-yl)benzamide

Structural Information

Molecular Formula
C22H25N3O4
SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)NC2CC3CCC(C2)N3CC4=CC=CC=C4
InChI
InChI=1S/C22H25N3O4/c1-29-21-10-9-19(25(27)28)13-20(21)22(26)23-16-11-17-7-8-18(12-16)24(17)14-15-5-3-2-4-6-15/h2-6,9-10,13,16-18H,7-8,11-12,14H2,1H3,(H,23,26)
InChIKey
TVMOWPYVFQYIEX-UHFFFAOYSA-N
Compound name
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-methoxy-5-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.1845 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.19178 192.2
[M+Na]+ 418.17372 193.8
[M-H]- 394.17722 198.8
[M+NH4]+ 413.21832 203.1
[M+K]+ 434.14766 185.5
[M+H-H2O]+ 378.18176 186.8
[M+HCOO]- 440.18270 209.6
[M+CH3COO]- 454.19835 219.1
[M+Na-2H]- 416.15917 194.7
[M]+ 395.18395 188.4
[M]- 395.18505 188.4
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.