CID 72941794

2732346-98-2

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]+ 354.242746 190.7
[M+Na]+ 376.224688 192.7
[M-H]- 352.228194 197.2
[M+NH4]+ 371.269293 203.3
[M+K]+ 392.198628 190.2
[M+H-H2O]+ 336.232730 181.6
[M+HCOO]- 398.233671 210.6
[M+CH3COO]- 412.249321 221.7
[M+Na-2H]- 374.210136 191.9
[M]+ 353.23492142 193.8
[M]- 353.23601858 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.