CID 6478078

1-(5-bromo-2-pyridyl)-3-[2-[4-[(e)-4-[3-[(2r,5s)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2,6-dioxo-pyrimidin-1-yl]but-2-enyl]piperazin-1-yl]ethyl]thiourea

Structural Information

Molecular Formula
C25H32BrN7O4S
SMILES
C1CN(CCN1CCNC(=S)NC2=NC=C(C=C2)Br)C/C=C/CN3C(=O)C=CN(C3=O)[C@H]4C=C[C@H](O4)CO
InChI
InChI=1S/C25H32BrN7O4S/c26-19-3-5-21(28-17-19)29-24(38)27-8-12-31-15-13-30(14-16-31)9-1-2-10-32-22(35)7-11-33(25(32)36)23-6-4-20(18-34)37-23/h1-7,11,17,20,23,34H,8-10,12-16,18H2,(H2,27,28,29,38)/b2-1+/t20-,23+/m0/s1
InChIKey
CUTWSFMQFYGQER-DFEVBCKVSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-[4-[(E)-4-[3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-2,6-dioxopyrimidin-1-yl]but-2-enyl]piperazin-1-yl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

605.14197 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.14925 219.9
[M+Na]+ 628.13119 226.1
[M-H]- 604.13469 227.3
[M+NH4]+ 623.17579 220.0
[M+K]+ 644.10513 211.7
[M+H-H2O]+ 588.13923 215.2
[M+HCOO]- 650.14017 225.9
[M+CH3COO]- 664.15582 250.6
[M+Na-2H]- 626.11664 217.8
[M]+ 605.14142 237.6
[M]- 605.14252 237.6
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.