CID 134305040

(2s,2's)-1,1'-(((((2,2'-dimethyl-[1,1'-biphenyl]-3,3'-diyl)bis(methylene))bis(oxy))bis(3-bromo-4,1-phenylene))bis(methylene))bis(piperidine-2-carboxylic acid)

Structural Information

Molecular Formula
C42H46Br2N2O6
SMILES
CC1=C(C=CC=C1C2=CC=CC(=C2C)COC3=C(C=C(C=C3)CN4CCCC[C@H]4C(=O)O)Br)COC5=C(C=C(C=C5)CN6CCCC[C@H]6C(=O)O)Br
InChI
InChI=1S/C42H46Br2N2O6/c1-27-31(25-51-39-17-15-29(21-35(39)43)23-45-19-5-3-13-37(45)41(47)48)9-7-11-33(27)34-12-8-10-32(28(34)2)26-52-40-18-16-30(22-36(40)44)24-46-20-6-4-14-38(46)42(49)50/h7-12,15-18,21-22,37-38H,3-6,13-14,19-20,23-26H2,1-2H3,(H,47,48)(H,49,50)/t37-,38-/m0/s1
InChIKey
SDCCYXRWWJGRKC-UWXQCODUSA-N
Compound name
(2S)-1-[[3-bromo-4-[[3-[3-[[2-bromo-4-[[(2S)-2-carboxypiperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

832.17224 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.17952 251.2
[M+Na]+ 855.16146 246.4
[M+NH4]+ 850.20606 249.9
[M+K]+ 871.13540 250.0
[M-H]- 831.16496 255.4
[M+Na-2H]- 853.14691 250.8
[M]+ 832.17169 250.8
[M]- 832.17279 250.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe