CID 3011735

1-ethyl-1-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenyl-propyl]-4-piperidyl]-3-[(4-methylsulfonylphenyl)methyl]urea

Structural Information

Molecular Formula
C31H47N5O5S2
SMILES
CCN(C1CCN(CC1)CCC(C2=CC=CC=C2)N3CCN(CC3)S(=O)(=O)CC)C(=O)NCC4=CC=C(C=C4)S(=O)(=O)C
InChI
InChI=1S/C31H47N5O5S2/c1-4-36(31(37)32-25-26-11-13-29(14-12-26)42(3,38)39)28-15-18-33(19-16-28)20-17-30(27-9-7-6-8-10-27)34-21-23-35(24-22-34)43(40,41)5-2/h6-14,28,30H,4-5,15-25H2,1-3H3,(H,32,37)
InChIKey
VKDKVXAYRSEFSB-UHFFFAOYSA-N
Compound name
1-ethyl-1-[1-[3-(4-ethylsulfonylpiperazin-1-yl)-3-phenylpropyl]piperidin-4-yl]-3-[(4-methylsulfonylphenyl)methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.3019 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.30918 241.7
[M+Na]+ 656.29112 238.2
[M-H]- 632.29462 246.8
[M+NH4]+ 651.33572 237.8
[M+K]+ 672.26506 233.0
[M+H-H2O]+ 616.29916 230.2
[M+HCOO]- 678.30010 240.1
[M+CH3COO]- 692.31575 265.5
[M+Na-2H]- 654.27657 241.0
[M]+ 633.30135 239.6
[M]- 633.30245 239.6
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.