CID 483383

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

Structural Information

Molecular Formula
C33H40N4O6S
SMILES
CN(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/C33H40N4O6S/c1-3-21-36(33(38)43-26-27-14-16-31(17-15-27)37(39)40)30-19-23-35(24-20-30)22-18-29(28-10-6-4-7-11-28)25-34(2)44(41,42)32-12-8-5-9-13-32/h3-17,29-30H,1,18-26H2,2H3
InChIKey
OILSIBXMXYJNPI-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

620.26685 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.27413 244.6
[M+Na]+ 643.25607 239.0
[M-H]- 619.25957 254.3
[M+NH4]+ 638.30067 242.2
[M+K]+ 659.23001 231.8
[M+H-H2O]+ 603.26411 235.1
[M+HCOO]- 665.26505 255.6
[M+CH3COO]- 679.28070 261.8
[M+Na-2H]- 641.24152 245.4
[M]+ 620.26630 243.1
[M]- 620.26740 243.1
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.