CID 483357

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

Structural Information

Molecular Formula
C29H39N3O6S
SMILES
CC(CCN1CCC(CC1)N(CC=C)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])(CCS(=O)(=O)C)C3=CC=CC=C3
InChI
InChI=1S/C29H39N3O6S/c1-4-18-31(28(33)38-23-24-10-12-27(13-11-24)32(34)35)26-14-19-30(20-15-26)21-16-29(2,17-22-39(3,36)37)25-8-6-5-7-9-25/h4-13,26H,1,14-23H2,2-3H3
InChIKey
SHEZAWUIBNVFEE-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl N-[1-(3-methyl-5-methylsulfonyl-3-phenylpentyl)piperidin-4-yl]-N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.256 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.26328 233.2
[M+Na]+ 580.24522 230.4
[M-H]- 556.24872 239.7
[M+NH4]+ 575.28982 234.4
[M+K]+ 596.21916 222.3
[M+H-H2O]+ 540.25326 226.2
[M+HCOO]- 602.25420 242.8
[M+CH3COO]- 616.26985 246.1
[M+Na-2H]- 578.23067 235.3
[M]+ 557.25545 233.1
[M]- 557.25655 233.1
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.