CID 49767775

[(2s,5r)-5-(2,4-dioxopyrimidin-1-yl)tetrahydrofuran-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
C27H35BrN8O7S
SMILES
C1C[C@@H](O[C@@H]1COC(=O)CNC(=O)CCC(=O)N2CCN(CC2)CCNC(=S)NC3=NC=C(C=C3)Br)N4C=CC(=O)NC4=O
InChI
InChI=1S/C27H35BrN8O7S/c28-18-1-3-20(30-15-18)32-26(44)29-8-10-34-11-13-35(14-12-34)23(39)5-4-21(37)31-16-25(40)42-17-19-2-6-24(43-19)36-9-7-22(38)33-27(36)41/h1,3,7,9,15,19,24H,2,4-6,8,10-14,16-17H2,(H,31,37)(H,33,38,41)(H2,29,30,32,44)/t19-,24+/m0/s1
InChIKey
LWBHUEKVZMNFNG-YADARESESA-N
Compound name
[(2S,5R)-5-(2,4-dioxopyrimidin-1-yl)oxolan-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

694.15326 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.16054 227.1
[M+Na]+ 717.14248 227.6
[M-H]- 693.14598 233.7
[M+NH4]+ 712.18708 222.3
[M+K]+ 733.11642 216.7
[M+H-H2O]+ 677.15052 222.2
[M+HCOO]- 739.15146 230.3
[M+CH3COO]- 753.16711 267.0
[M+Na-2H]- 715.12793 225.1
[M]+ 694.15271 243.8
[M]- 694.15381 243.8
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.