CID 486610

Benzeneacetamide, n-[1-[4-[methyl(phenylsulfonyl)amino]-3-phenylbutyl]-4-piperidinyl]-4-nitro-n-(2-propenyl)-

Structural Information

Molecular Formula
C33H40N4O5S
SMILES
CN(CC(CCN1CCC(CC1)N(CC=C)C(=O)CC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C33H40N4O5S/c1-3-21-36(33(38)25-27-14-16-31(17-15-27)37(39)40)30-19-23-35(24-20-30)22-18-29(28-10-6-4-7-11-28)26-34(2)43(41,42)32-12-8-5-9-13-32/h3-17,29-30H,1,18-26H2,2H3
InChIKey
CPNHQPNGFYHKNL-UHFFFAOYSA-N
Compound name
N-[1-[4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-2-(4-nitrophenyl)-N-prop-2-enylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

604.2719 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.27918 241.9
[M+Na]+ 627.26112 236.7
[M-H]- 603.26462 251.6
[M+NH4]+ 622.30572 240.3
[M+K]+ 643.23506 228.6
[M+H-H2O]+ 587.26916 232.6
[M+HCOO]- 649.27010 252.8
[M+CH3COO]- 663.28575 260.4
[M+Na-2H]- 625.24657 242.1
[M]+ 604.27135 239.3
[M]- 604.27245 239.3
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.