CID 25113136

N-({(3r,4r)-4-[(benzyloxy)methyl]pyrrolidin-3-yl}methyl)-n-(2-methylpropyl)benzenesulfonamide

Structural Information

Molecular Formula
C23H32N2O3S
SMILES
CC(C)CN(C[C@H]1CNC[C@@H]1COCC2=CC=CC=C2)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C23H32N2O3S/c1-19(2)15-25(29(26,27)23-11-7-4-8-12-23)16-21-13-24-14-22(21)18-28-17-20-9-5-3-6-10-20/h3-12,19,21-22,24H,13-18H2,1-2H3/t21-,22-/m1/s1
InChIKey
DGURGFSAQIBQCO-FGZHOGPDSA-N
Compound name
N-(2-methylpropyl)-N-[[(3R,4R)-4-(phenylmethoxymethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

416.21338 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.22066 201.5
[M+Na]+ 439.20260 203.5
[M-H]- 415.20610 208.4
[M+NH4]+ 434.24720 211.5
[M+K]+ 455.17654 198.9
[M+H-H2O]+ 399.21064 192.2
[M+HCOO]- 461.21158 214.3
[M+CH3COO]- 475.22723 224.1
[M+Na-2H]- 437.18805 199.3
[M]+ 416.21283 202.7
[M]- 416.21393 202.7
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