CID 5276413

4-piperidinecarboxamide, n-[(1s)-3-[4-[ethyl[2-[4-(methylsulfonyl)phenyl]acetyl]amino]-1-piperidinyl]-1-phenylpropyl]-1-[[4-(methylsulfonyl)phenyl]sulfonyl]-

Structural Information

Molecular Formula
C38H50N4O8S3
SMILES
CCN(C1CCN(CC1)CC[C@@H](C2=CC=CC=C2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)S(=O)(=O)C)C(=O)CC5=CC=C(C=C5)S(=O)(=O)C
InChI
InChI=1S/C38H50N4O8S3/c1-4-42(37(43)28-29-10-12-33(13-11-29)51(2,45)46)32-20-23-40(24-21-32)25-22-36(30-8-6-5-7-9-30)39-38(44)31-18-26-41(27-19-31)53(49,50)35-16-14-34(15-17-35)52(3,47)48/h5-17,31-32,36H,4,18-28H2,1-3H3,(H,39,44)/t36-/m0/s1
InChIKey
WKBHCEKWOQKCTL-BHVANESWSA-N
Compound name
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-(4-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.27905 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.28633 263.3
[M+Na]+ 809.26827 256.8
[M-H]- 785.27177 269.4
[M+NH4]+ 804.31287 253.5
[M+K]+ 825.24221 252.5
[M+H-H2O]+ 769.27631 252.6
[M+HCOO]- 831.27725 256.1
[M+CH3COO]- 845.29290 286.8
[M+Na-2H]- 807.25372 268.0
[M]+ 786.27850 261.0
[M]- 786.27960 261.0
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.