CID 104943

132746-60-2

Structural Information

Molecular Formula
C28H32N2O
SMILES
COC1=CC=CC=C1CN[C@@H]2[C@@H](N3CCC2CC3)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C28H32N2O/c1-31-25-15-9-8-14-24(25)20-29-27-23-16-18-30(19-17-23)28(27)26(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,26-29H,16-20H2,1H3/t27-,28-/m0/s1
InChIKey
FLNYLINBEZROPL-NSOVKSMOSA-N
Compound name
(2S,3S)-2-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

412
References

325
Patents

412.25146 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.25874 194.2
[M+Na]+ 435.24068 193.5
[M-H]- 411.24418 196.7
[M+NH4]+ 430.28528 205.6
[M+K]+ 451.21462 187.3
[M+H-H2O]+ 395.24872 182.0
[M+HCOO]- 457.24966 202.4
[M+CH3COO]- 471.26531 199.2
[M+Na-2H]- 433.22613 200.7
[M]+ 412.25091 192.5
[M]- 412.25201 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