CID 49767774

[(2s,5r)-5-(2,4-dioxopyrimidin-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
C27H33BrN8O7S
SMILES
C1CN(CCN1CCNC(=S)NC2=NC=C(C=C2)Br)C(=O)CCC(=O)NCC(=O)OC[C@@H]3C=C[C@@H](O3)N4C=CC(=O)NC4=O
InChI
InChI=1S/C27H33BrN8O7S/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/h1-3,6-7,9,15,19,24H,4-5,8,10-14,16-17H2,(H,31,37)(H,33,38,41)(H2,29,30,32,44)/t19-,24+/m0/s1
InChIKey
KBPWDGVVCHJUPE-YADARESESA-N
Compound name
[(2S,5R)-5-(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

692.13763 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.14491 226.5
[M+Na]+ 715.12685 227.9
[M-H]- 691.13035 233.5
[M+NH4]+ 710.17145 221.8
[M+K]+ 731.10079 216.8
[M+H-H2O]+ 675.13489 221.5
[M+HCOO]- 737.13583 231.0
[M+CH3COO]- 751.15148 266.5
[M+Na-2H]- 713.11230 225.3
[M]+ 692.13708 244.4
[M]- 692.13818 244.4
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.