CID 49767776

[(2s,5r)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 2-[[4-[4-[2-[(5-bromo-2-pyridyl)carbamothioylamino]ethyl]piperazin-1-yl]-4-oxo-butanoyl]amino]acetate

Structural Information

Molecular Formula
C28H35BrN8O7S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C=C[C@H](O2)COC(=O)CNC(=O)CCC(=O)N3CCN(CC3)CCNC(=S)NC4=NC=C(C=C4)Br
InChI
InChI=1S/C28H35BrN8O7S/c1-18-16-37(28(42)34-26(18)41)24-7-3-20(44-24)17-43-25(40)15-32-22(38)5-6-23(39)36-12-10-35(11-13-36)9-8-30-27(45)33-21-4-2-19(29)14-31-21/h2-4,7,14,16,20,24H,5-6,8-13,15,17H2,1H3,(H,32,38)(H,34,41,42)(H2,30,31,33,45)/t20-,24+/m0/s1
InChIKey
DHLDMZIMRWJKKK-GBXCKJPGSA-N
Compound name
[(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl 2-[[4-[4-[2-[(5-bromopyridin-2-yl)carbamothioylamino]ethyl]piperazin-1-yl]-4-oxobutanoyl]amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.15326 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.16054 231.9
[M+Na]+ 729.14248 233.5
[M-H]- 705.14598 239.0
[M+NH4]+ 724.18708 226.9
[M+K]+ 745.11642 222.3
[M+H-H2O]+ 689.15052 226.9
[M+HCOO]- 751.15146 235.9
[M+CH3COO]- 765.16711 270.4
[M+Na-2H]- 727.12793 229.5
[M]+ 706.15271 250.4
[M]- 706.15381 250.4
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

No patent data available for this compound.