CID 16728425

(2s)-2-[[5-bromo-6-[4-[5-[1-[(4-bromo-5-chloro-2-thienyl)sulfonyl]-4-piperidyl]pentyl]-1-piperidyl]-3-pyridyl]sulfonylamino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C33H41Br2ClN4O6S3
SMILES
C1CN(CCC1CCCCCC2CCN(CC2)S(=O)(=O)C3=CC(=C(S3)Cl)Br)C4=C(C=C(C=N4)S(=O)(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O)Br
InChI
InChI=1S/C33H41Br2ClN4O6S3/c34-27-21-30(47-31(27)36)49(45,46)40-17-13-24(14-18-40)8-4-1-3-7-23-11-15-39(16-12-23)32-28(35)20-26(22-37-32)48(43,44)38-29(33(41)42)19-25-9-5-2-6-10-25/h2,5-6,9-10,20-24,29,38H,1,3-4,7-8,11-19H2,(H,41,42)/t29-/m0/s1
InChIKey
WNESUQHOBGFSNT-LJAQVGFWSA-N
Compound name
(2S)-2-[[5-bromo-6-[4-[5-[1-(4-bromo-5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]pentyl]piperidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

878.02435 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.03163 207.5
[M+Na]+ 901.01357 210.4
[M-H]- 877.01707 216.1
[M+NH4]+ 896.05817 207.0
[M+K]+ 916.98751 195.0
[M+H-H2O]+ 861.02161 216.7
[M+HCOO]- 923.02255 198.1
[M+CH3COO]- 937.03820 272.4
[M+Na-2H]- 898.99902 211.5
[M]+ 878.02380 239.5
[M]- 878.02490 239.5
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

patents stripe