CID 72941794

(1s,2r)-1-benzyl-3-(dimethylamino)-2-methyl-1-phenylpropyl butanoate hydrochloride (butyroxyphene hydrochloride)

Structural Information

Molecular Formula
C23H31NO2
SMILES
CCCC(=O)O[C@](CC1=CC=CC=C1)(C2=CC=CC=C2)[C@H](C)CN(C)C
InChI
InChI=1S/C23H31NO2/c1-5-12-22(25)26-23(19(2)18-24(3)4,21-15-10-7-11-16-21)17-20-13-8-6-9-14-20/h6-11,13-16,19H,5,12,17-18H2,1-4H3/t19-,23+/m1/s1
InChIKey
NVFOEFVWXVQUNH-XXBNENTESA-N
Compound name
[(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.23547 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.24275 190.7
[M+Na]+ 376.22469 192.7
[M-H]- 352.22819 197.2
[M+NH4]+ 371.26929 203.3
[M+K]+ 392.19863 190.2
[M+H-H2O]+ 336.23273 181.6
[M+HCOO]- 398.23367 210.6
[M+CH3COO]- 412.24932 221.7
[M+Na-2H]- 374.21014 191.9
[M]+ 353.23492 193.8
[M]- 353.23602 193.8
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.