CID 5276418

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

Structural Information

Molecular Formula
C36H52N4O7S
SMILES
CCN(C1CCN(CC1)CC[C@@H](C2=CC=CC=C2)NC(=O)C3CCN(CC3)C(=O)COCCOC)C(=O)CC4=CC=C(C=C4)S(=O)(=O)C
InChI
InChI=1S/C36H52N4O7S/c1-4-40(34(41)26-28-10-12-32(13-11-28)48(3,44)45)31-16-19-38(20-17-31)21-18-33(29-8-6-5-7-9-29)37-36(43)30-14-22-39(23-15-30)35(42)27-47-25-24-46-2/h5-13,30-31,33H,4,14-27H2,1-3H3,(H,37,43)/t33-/m0/s1
InChIKey
HLKCTJPJYABYFB-XIFFEERXSA-N
Compound name
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1-[2-(2-methoxyethoxy)acetyl]piperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

684.35565 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.36293 256.2
[M+Na]+ 707.34487 248.9
[M-H]- 683.34837 262.3
[M+NH4]+ 702.38947 250.4
[M+K]+ 723.31881 247.1
[M+H-H2O]+ 667.35291 243.2
[M+HCOO]- 729.35385 258.7
[M+CH3COO]- 743.36950 278.7
[M+Na-2H]- 705.33032 250.4
[M]+ 684.35510 256.3
[M]- 684.35620 256.3
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.