CID 16728428

(2s)-2-[[5-bromo-6-[4-[7-[1-[(4-bromo-5-chloro-2-thienyl)sulfonyl]-4-piperidyl]heptyl]-1-piperidyl]-3-pyridyl]sulfonylamino]-3-phenyl-propanoic acid

Structural Information

Molecular Formula
C35H45Br2ClN4O6S3
SMILES
C1CN(CCC1CCCCCCCC2CCN(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/C35H45Br2ClN4O6S3/c36-29-23-32(49-33(29)38)51(47,48)42-19-15-26(16-20-42)10-6-3-1-2-5-9-25-13-17-41(18-14-25)34-30(37)22-28(24-39-34)50(45,46)40-31(35(43)44)21-27-11-7-4-8-12-27/h4,7-8,11-12,22-26,31,40H,1-3,5-6,9-10,13-21H2,(H,43,44)/t31-/m0/s1
InChIKey
NFVKBIQAJXNCBB-HKBQPEDESA-N
Compound name
(2S)-2-[[5-bromo-6-[4-[7-[1-(4-bromo-5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]heptyl]piperidin-1-yl]pyridin-3-yl]sulfonylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

906.05566 Da
Monoisotopic Mass

10.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 907.06294 212.8
[M+Na]+ 929.04488 215.0
[M-H]- 905.04838 221.1
[M+NH4]+ 924.08948 211.5
[M+K]+ 945.01882 199.5
[M+H-H2O]+ 889.05292 221.8
[M+HCOO]- 951.05386 202.9
[M+CH3COO]- 965.06951 276.1
[M+Na-2H]- 927.03033 216.4
[M]+ 906.05511 245.1
[M]- 906.05621 245.1
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