CID 483358

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

Structural Information

Molecular Formula
C30H41N3O6S
SMILES
CCS(=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/C30H41N3O6S/c1-4-19-32(29(34)39-24-25-11-13-28(14-12-25)33(35)36)27-15-20-31(21-16-27)22-17-30(3,18-23-40(37,38)5-2)26-9-7-6-8-10-26/h4,6-14,27H,1,5,15-24H2,2-3H3
InChIKey
MGVYVNYQSBJCBG-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)methyl N-[1-(5-ethylsulfonyl-3-methyl-3-phenylpentyl)piperidin-4-yl]-N-prop-2-enylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

571.2716 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.27888 237.4
[M+Na]+ 594.26082 234.1
[M-H]- 570.26432 243.7
[M+NH4]+ 589.30542 238.1
[M+K]+ 610.23476 225.9
[M+H-H2O]+ 554.26886 230.2
[M+HCOO]- 616.26980 246.7
[M+CH3COO]- 630.28545 248.9
[M+Na-2H]- 592.24627 239.1
[M]+ 571.27105 237.6
[M]- 571.27215 237.6
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.