CID 16728435

(2s)-2-[[4-[4-[3-[1-(4-tert-butylphenyl)sulfonyl-4-piperidyl]propyl]-1-piperidyl]-3-chloro-phenyl]sulfonylamino]-4-methylsulfanyl-butanoic acid

Structural Information

Molecular Formula
C34H50ClN3O6S3
SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)CCCC3CCN(CC3)C4=C(C=C(C=C4)S(=O)(=O)N[C@@H](CCSC)C(=O)O)Cl
InChI
InChI=1S/C34H50ClN3O6S3/c1-34(2,3)27-8-10-28(11-9-27)47(43,44)38-21-16-26(17-22-38)7-5-6-25-14-19-37(20-15-25)32-13-12-29(24-30(32)35)46(41,42)36-31(33(39)40)18-23-45-4/h8-13,24-26,31,36H,5-7,14-23H2,1-4H3,(H,39,40)/t31-/m0/s1
InChIKey
HCQKRPBWEGPFJM-HKBQPEDESA-N
Compound name
(2S)-2-[[4-[4-[3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]propyl]piperidin-1-yl]-3-chlorophenyl]sulfonylamino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

727.255 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.26228 253.3
[M+Na]+ 750.24422 249.5
[M-H]- 726.24772 255.9
[M+NH4]+ 745.28882 247.6
[M+K]+ 766.21816 242.0
[M+H-H2O]+ 710.25226 245.0
[M+HCOO]- 772.25320 239.4
[M+CH3COO]- 786.26885 272.3
[M+Na-2H]- 748.22967 253.7
[M]+ 727.25445 253.0
[M]- 727.25555 253.0
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