CID 16728434

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

Structural Information

Molecular Formula
C32H38BrCl2N3O6S3
SMILES
C1CN(CCC1CCCC2CCN(CC2)S(=O)(=O)C3=CC(=C(S3)Cl)Br)C4=C(C=C(C=C4)S(=O)(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O)Cl
InChI
InChI=1S/C32H38BrCl2N3O6S3/c33-26-21-30(45-31(26)35)47(43,44)38-17-13-23(14-18-38)8-4-7-22-11-15-37(16-12-22)29-10-9-25(20-27(29)34)46(41,42)36-28(32(39)40)19-24-5-2-1-3-6-24/h1-3,5-6,9-10,20-23,28,36H,4,7-8,11-19H2,(H,39,40)/t28-/m0/s1
InChIKey
DCSIDVHIXBAYKE-NDEPHWFRSA-N
Compound name
(2S)-2-[[4-[4-[3-[1-(4-bromo-5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propyl]piperidin-1-yl]-3-chlorophenyl]sulfonylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

805.04834 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.05562 232.9
[M+Na]+ 828.03756 236.3
[M-H]- 804.04106 242.8
[M+NH4]+ 823.08216 232.5
[M+K]+ 844.01150 223.2
[M+H-H2O]+ 788.04560 234.3
[M+HCOO]- 850.04654 219.7
[M+CH3COO]- 864.06219 270.6
[M+Na-2H]- 826.02301 234.8
[M]+ 805.04779 251.3
[M]- 805.04889 251.3
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

patents stripe