CID 483359

(4-nitrophenyl)methyl n-allyl-n-[1-(5-isopropylsulfonyl-3-methyl-3-phenyl-pentyl)-4-piperidyl]carbamate

Structural Information

Molecular Formula
C31H43N3O6S
SMILES
CC(C)S(=O)(=O)CCC(C)(CCN1CCC(CC1)N(CC=C)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3
InChI
InChI=1S/C31H43N3O6S/c1-5-19-33(30(35)40-24-26-11-13-29(14-12-26)34(36)37)28-15-20-32(21-16-28)22-17-31(4,27-9-7-6-8-10-27)18-23-41(38,39)25(2)3/h5-14,25,28H,1,15-24H2,2-4H3
InChIKey
UXUIRXPCEQTKSZ-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl N-[1-(3-methyl-3-phenyl-5-propan-2-ylsulfonylpentyl)piperidin-4-yl]-N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.28723 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.29451 239.8
[M+Na]+ 608.27645 235.7
[M-H]- 584.27995 245.9
[M+NH4]+ 603.32105 239.8
[M+K]+ 624.25039 228.0
[M+H-H2O]+ 568.28449 232.8
[M+HCOO]- 630.28543 247.7
[M+CH3COO]- 644.30108 252.4
[M+Na-2H]- 606.26190 240.3
[M]+ 585.28668 239.8
[M]- 585.28778 239.8
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.