CID 157049329

(1r,3s,5r,7r)-n-[(1r,4r)-4-aminocyclohexyl]-3-(ethoxymethyl)-5-phenyladamantane-1-carboxamide

Structural Information

Molecular Formula
C26H38N2O2
SMILES
CCOC[C@@]12C[C@H]3C[C@@](C1)(C[C@](C3)(C2)C(=O)NC4CCC(CC4)N)C5=CC=CC=C5
InChI
InChI=1S/C26H38N2O2/c1-2-30-18-24-12-19-13-25(15-24,20-6-4-3-5-7-20)17-26(14-19,16-24)23(29)28-22-10-8-21(27)9-11-22/h3-7,19,21-22H,2,8-18,27H2,1H3,(H,28,29)/t19-,21?,22?,24-,25+,26-/m0/s1
InChIKey
QUVAMRWCRBWKIJ-FJJKRLOCSA-N
Compound name
(1R,3S,5R,7R)-N-(4-aminocyclohexyl)-3-(ethoxymethyl)-5-phenyladamantane-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.29333 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.30061 195.5
[M+Na]+ 433.28255 193.1
[M-H]- 409.28605 193.5
[M+NH4]+ 428.32715 214.5
[M+K]+ 449.25649 187.8
[M+H-H2O]+ 393.29059 183.2
[M+HCOO]- 455.29153 197.0
[M+CH3COO]- 469.30718 198.8
[M+Na-2H]- 431.26800 201.6
[M]+ 410.29278 190.4
[M]- 410.29388 190.4
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.