CID 5276415

1-(4-acetamidophenyl)sulfonyl-n-[(1s)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]-1-piperidyl]-1-phenyl-propyl]piperidine-4-carboxamide

Structural Information

Molecular Formula
C39H51N5O7S2
SMILES
CCN(C1CCN(CC1)CC[C@@H](C2=CC=CC=C2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)NC(=O)C)C(=O)CC5=CC=C(C=C5)S(=O)(=O)C
InChI
InChI=1S/C39H51N5O7S2/c1-4-44(38(46)28-30-10-14-35(15-11-30)52(3,48)49)34-20-23-42(24-21-34)25-22-37(31-8-6-5-7-9-31)41-39(47)32-18-26-43(27-19-32)53(50,51)36-16-12-33(13-17-36)40-29(2)45/h5-17,32,34,37H,4,18-28H2,1-3H3,(H,40,45)(H,41,47)/t37-/m0/s1
InChIKey
FOGUZRZAAVEBMI-QNGWXLTQSA-N
Compound name
1-(4-acetamidophenyl)sulfonyl-N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]piperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

765.323 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 766.33028 261.5
[M+Na]+ 788.31222 254.0
[M-H]- 764.31572 269.1
[M+NH4]+ 783.35682 252.0
[M+K]+ 804.28616 251.0
[M+H-H2O]+ 748.32026 249.5
[M+HCOO]- 810.32120 259.4
[M+CH3COO]- 824.33685 291.2
[M+Na-2H]- 786.29767 261.9
[M]+ 765.32245 258.8
[M]- 765.32355 258.8
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.