CID 483349

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

Structural Information

Molecular Formula
C34H41N3O6S
SMILES
CC(CC(CCN1CCC(CC1)N(CC=C)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C34H41N3O6S/c1-3-21-36(34(38)43-26-28-14-16-32(17-15-28)37(39)40)31-19-23-35(24-20-31)22-18-30(29-10-6-4-7-11-29)25-27(2)44(41,42)33-12-8-5-9-13-33/h3-17,27,30-31H,1,18-26H2,2H3
InChIKey
MEGVWTLKRYCWEG-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl N-[1-[5-(benzenesulfonyl)-3-phenylhexyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

619.2716 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.27888 246.6
[M+Na]+ 642.26082 241.1
[M-H]- 618.26432 255.0
[M+NH4]+ 637.30542 244.0
[M+K]+ 658.23476 232.9
[M+H-H2O]+ 602.26886 237.6
[M+HCOO]- 664.26980 254.9
[M+CH3COO]- 678.28545 257.5
[M+Na-2H]- 640.24627 245.4
[M]+ 619.27105 244.4
[M]- 619.27215 244.4
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.