CID 16739294

Chembl1173828

Structural Information

Molecular Formula
C28H28BrN5O6S
SMILES
COC1=CC(=C(C=C1)OCCC#CC2=CN(C(=O)NC2=O)[C@H]3C=C[C@H](O3)CO)CCNC(=S)NC4=NC=C(C=C4)Br
InChI
InChI=1S/C28H28BrN5O6S/c1-38-21-6-8-23(18(14-21)11-12-30-27(41)32-24-9-5-20(29)15-31-24)39-13-3-2-4-19-16-34(28(37)33-26(19)36)25-10-7-22(17-35)40-25/h5-10,14-16,22,25,35H,3,11-13,17H2,1H3,(H,33,36,37)(H2,30,31,32,41)/t22-,25+/m0/s1
InChIKey
VSWOHFICCONYJI-WIOPSUGQSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-[2-[4-[1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2,4-dioxopyrimidin-5-yl]but-3-ynoxy]-5-methoxyphenyl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.09436 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.10164 231.8
[M+Na]+ 664.08358 240.6
[M-H]- 640.08708 235.9
[M+NH4]+ 659.12818 231.2
[M+K]+ 680.05752 226.5
[M+H-H2O]+ 624.09162 220.5
[M+HCOO]- 686.09256 238.2
[M+CH3COO]- 700.10821 254.9
[M+Na-2H]- 662.06903 228.2
[M]+ 641.09381 245.9
[M]- 641.09491 245.9
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.