CID 16728433

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

Structural Information

Molecular Formula
C33H40Br2Cl2N4O6S3
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=C(C=C5)Cl)C(=O)O)Br
InChI
InChI=1S/C33H40Br2Cl2N4O6S3/c34-27-20-30(48-31(27)37)50(46,47)41-16-12-23(13-17-41)5-3-1-2-4-22-10-14-40(15-11-22)32-28(35)19-26(21-38-32)49(44,45)39-29(33(42)43)18-24-6-8-25(36)9-7-24/h6-9,19-23,29,39H,1-5,10-18H2,(H,42,43)/t29-/m0/s1
InChIKey
JVFWCBCFNLEJSK-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-(4-chlorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

911.98535 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.99263 208.6
[M+Na]+ 934.97457 212.4
[M-H]- 910.97807 217.6
[M+NH4]+ 930.01917 208.2
[M+K]+ 950.94851 197.3
[M+H-H2O]+ 894.98261 218.2
[M+HCOO]- 956.98355 195.9
[M+CH3COO]- 970.99920 275.1
[M+Na-2H]- 932.96002 212.3
[M]+ 911.98480 241.5
[M]- 911.98590 241.5
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