CID 16728427

Schembl5927718

Structural Information

Molecular Formula
C36H45Br2Cl2N5O8S3
SMILES
C1CN(CCC1CCCC2CCN(CC2)S(=O)(=O)C3=CC(=C(S3)Cl)Br)C4=C(C=C(C=N4)S(=O)(=O)NC(CCCCNC(=O)OCC5=CC=CC=C5Cl)C(=O)O)Br
InChI
InChI=1S/C36H45Br2Cl2N5O8S3/c37-28-21-32(54-33(28)40)56(51,52)45-18-13-25(14-19-45)7-5-6-24-11-16-44(17-12-24)34-29(38)20-27(22-42-34)55(49,50)43-31(35(46)47)10-3-4-15-41-36(48)53-23-26-8-1-2-9-30(26)39/h1-2,8-9,20-22,24-25,31,43H,3-7,10-19,23H2,(H,41,48)(H,46,47)
InChIKey
UQJMWVACECNMMH-UHFFFAOYSA-N
Compound name
2-[[5-bromo-6-[4-[3-[1-(4-bromo-5-chlorothiophen-2-yl)sulfonylpiperidin-4-yl]propyl]piperidin-1-yl]pyridin-3-yl]sulfonylamino]-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

999.0174 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.0247 214.5
[M+Na]+ 1022.0066 214.7
[M-H]- 998.01012 222.4
[M+NH4]+ 1017.0512 210.6
[M+K]+ 1037.9806 200.8
[M+H-H2O]+ 982.01466 223.2
[M+HCOO]- 1044.0156 201.4
[M+CH3COO]- 1058.0313 286.5
[M+Na-2H]- 1019.9921 220.1
[M]+ 999.01685 247.9
[M]- 999.01795 247.9
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