CID 486609

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

Structural Information

Molecular Formula
C33H41N5O5S
SMILES
CN(C[C@@H](CCN1CCC(CC1)N(CC=C)C(=O)NCC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C33H41N5O5S/c1-3-21-37(33(39)34-25-27-14-16-31(17-15-27)38(40)41)30-19-23-36(24-20-30)22-18-29(28-10-6-4-7-11-28)26-35(2)44(42,43)32-12-8-5-9-13-32/h3-17,29-30H,1,18-26H2,2H3,(H,34,39)/t29-/m1/s1
InChIKey
SNHKGAGBSVQBFE-GDLZYMKVSA-N
Compound name
1-[1-[(3S)-4-[benzenesulfonyl(methyl)amino]-3-phenylbutyl]piperidin-4-yl]-3-[(4-nitrophenyl)methyl]-1-prop-2-enylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

619.28284 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.29012 242.1
[M+Na]+ 642.27206 236.0
[M-H]- 618.27556 251.6
[M+NH4]+ 637.31666 239.6
[M+K]+ 658.24600 228.1
[M+H-H2O]+ 602.28010 232.7
[M+HCOO]- 664.28104 253.9
[M+CH3COO]- 678.29669 264.7
[M+Na-2H]- 640.25751 243.8
[M]+ 619.28229 238.8
[M]- 619.28339 238.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.