CID 154578240

3-(3-bromo-4-((2,4-difluorobenzyl)oxy)-6-methyl-2-oxopyridin-1(2h)-yl)-n-(4-(1-(4-((4-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)butyl)amino)-4-oxobutyl)-1h-1,2,3-triazol-4-yl)butyl)-4-methylbenzamide

Structural Information

Molecular Formula
C48H50BrF2N9O8
SMILES
CC1=C(C=C(C=C1)C(=O)NCCCCC2=CN(N=N2)CCCC(=O)NCCCCNC3=CC=CC4=C3C(=O)N(C4=O)C5CCC(=O)NC5=O)N6C(=CC(=C(C6=O)Br)OCC7=C(C=C(C=C7)F)F)C
InChI
InChI=1S/C48H50BrF2N9O8/c1-28-13-14-30(24-38(28)59-29(2)23-39(43(49)48(59)67)68-27-31-15-16-32(50)25-35(31)51)44(63)54-21-4-3-9-33-26-58(57-56-33)22-8-12-40(61)53-20-6-5-19-52-36-11-7-10-34-42(36)47(66)60(46(34)65)37-17-18-41(62)55-45(37)64/h7,10-11,13-16,23-26,37,52H,3-6,8-9,12,17-22,27H2,1-2H3,(H,53,61)(H,54,63)(H,55,62,64)
InChIKey
BEMLUUUHZPFCBS-UHFFFAOYSA-N
Compound name
3-[3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxopyridin-1-yl]-N-[4-[1-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butylamino]-4-oxobutyl]triazol-4-yl]butyl]-4-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

997.2934 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 998.30068 288.5
[M+Na]+ 1020.2826 296.4
[M-H]- 996.28612 283.8
[M+NH4]+ 1015.3272 290.1
[M+K]+ 1036.2566 284.3
[M+H-H2O]+ 980.29066 268.8
[M+HCOO]- 1042.2916 290.5
[M+CH3COO]- 1056.3073 292.8
[M+Na-2H]- 1018.2681 295.2
[M]+ 997.29285 311.6
[M]- 997.29395 311.6
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

No patent data available for this compound.