CID 483385

(4-nitrophenyl)methyl n-[1-[(3r)-3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenyl-butyl]-4-piperidyl]-n-propyl-carbamate

Structural Information

Molecular Formula
C34H44N4O7S
SMILES
CCCN(C1CCN(CC1)CC[C@@](CN(C)S(=O)(=O)C2=CC=CC=C2)(CO)C3=CC=CC=C3)C(=O)OCC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C34H44N4O7S/c1-3-21-37(33(40)45-25-28-14-16-31(17-15-28)38(41)42)30-18-22-36(23-19-30)24-20-34(27-39,29-10-6-4-7-11-29)26-35(2)46(43,44)32-12-8-5-9-13-32/h4-17,30,39H,3,18-27H2,1-2H3/t34-/m1/s1
InChIKey
JISZABDWHPYIFD-UUWRZZSWSA-N
Compound name
(4-nitrophenyl)methyl N-[1-[(3R)-3-[[benzenesulfonyl(methyl)amino]methyl]-4-hydroxy-3-phenylbutyl]piperidin-4-yl]-N-propylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

652.2931 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.30038 247.9
[M+Na]+ 675.28232 241.3
[M-H]- 651.28582 256.3
[M+NH4]+ 670.32692 243.7
[M+K]+ 691.25626 235.0
[M+H-H2O]+ 635.29036 238.9
[M+HCOO]- 697.29130 256.8
[M+CH3COO]- 711.30695 264.7
[M+Na-2H]- 673.26777 251.9
[M]+ 652.29255 247.1
[M]- 652.29365 247.1
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.