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-oxo-1-pyridinyl]-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]+ 998.300676 288.5
[M+Na]+ 1020.282618 296.4
[M-H]- 996.286124 283.8
[M+NH4]+ 1015.327223 290.1
[M+K]+ 1036.256558 284.3
[M+H-H2O]+ 980.290660 268.8
[M+HCOO]- 1042.291601 290.5
[M+CH3COO]- 1056.307251 292.8
[M+Na-2H]- 1018.268066 295.2
[M]+ 997.29285142 311.6
[M]- 997.29394858 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.