CID 16728431

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

Structural Information

Molecular Formula
C33H39BrClF3N4O6S3
SMILES
C1CN(CCC1CCCCC2CCN(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)C(F)(F)F
InChI
InChI=1S/C33H39BrClF3N4O6S3/c34-27-20-29(49-30(27)35)51(47,48)42-16-12-23(13-17-42)7-5-4-6-22-10-14-41(15-11-22)31-26(33(36,37)38)19-25(21-39-31)50(45,46)40-28(32(43)44)18-24-8-2-1-3-9-24/h1-3,8-9,19-23,28,40H,4-7,10-18H2,(H,43,44)/t28-/m0/s1
InChIKey
DPJVXVXAMFLYMS-NDEPHWFRSA-N
Compound name
(2S)-2-[[6-[4-[4-[1-(4-bromo-5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]butyl]piperidin-1-yl]-5-(trifluoromethyl)pyridin-3-yl]sulfonylamino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

854.0856 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 855.09288 242.5
[M+Na]+ 877.07482 245.0
[M-H]- 853.07832 247.5
[M+NH4]+ 872.11942 238.1
[M+K]+ 893.04876 231.2
[M+H-H2O]+ 837.08286 240.8
[M+HCOO]- 899.08380 228.2
[M+CH3COO]- 913.09945 278.6
[M+Na-2H]- 875.06027 245.0
[M]+ 854.08505 257.3
[M]- 854.08615 257.3
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