CID 514226

(4-nitrophenyl)methyl n-[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-(3-thienyl)butyl]-4-piperidyl]-n-(2-hydroxyethyl)carbamate

Structural Information

Molecular Formula
C31H40N4O7S2
SMILES
CC(CCN1CCC(CC1)N(CCO)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])(CN(C)S(=O)(=O)C3=CC=CC=C3)C4=CSC=C4
InChI
InChI=1S/C31H40N4O7S2/c1-31(26-14-21-43-23-26,24-32(2)44(40,41)29-6-4-3-5-7-29)15-18-33-16-12-27(13-17-33)34(19-20-36)30(37)42-22-25-8-10-28(11-9-25)35(38)39/h3-11,14,21,23,27,36H,12-13,15-20,22,24H2,1-2H3
InChIKey
PETCVLQGJOSIIL-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-thiophen-3-ylbutyl]piperidin-4-yl]-N-(2-hydroxyethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

644.2338 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.24108 244.8
[M+Na]+ 667.22302 239.3
[M-H]- 643.22652 253.5
[M+NH4]+ 662.26762 243.5
[M+K]+ 683.19696 232.3
[M+H-H2O]+ 627.23106 238.5
[M+HCOO]- 689.23200 250.7
[M+CH3COO]- 703.24765 258.9
[M+Na-2H]- 665.20847 248.7
[M]+ 644.23325 244.6
[M]- 644.23435 244.6
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.