CID 3005923

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

Structural Information

Molecular Formula
C26H36BrN7O4S
SMILES
CC1=CN(C(=O)N(C1=O)CCCCN2CCN(CC2)CCNC(=S)NC3=NC=C(C=C3)Br)[C@H]4C=C[C@H](O4)CO
InChI
InChI=1S/C26H36BrN7O4S/c1-19-17-34(23-7-5-21(18-35)38-23)26(37)33(24(19)36)10-3-2-9-31-12-14-32(15-13-31)11-8-28-25(39)30-22-6-4-20(27)16-29-22/h4-7,16-17,21,23,35H,2-3,8-15,18H2,1H3,(H2,28,29,30,39)/t21-,23+/m0/s1
InChIKey
RTLABIPVDQGDEE-JTHBVZDNSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-[4-[4-[3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]butyl]piperazin-1-yl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

621.1733 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.18058 225.2
[M+Na]+ 644.16252 231.4
[M-H]- 620.16602 232.8
[M+NH4]+ 639.20712 224.9
[M+K]+ 660.13646 217.3
[M+H-H2O]+ 604.17056 220.4
[M+HCOO]- 666.17150 230.7
[M+CH3COO]- 680.18715 255.5
[M+Na-2H]- 642.14797 222.0
[M]+ 621.17275 244.3
[M]- 621.17385 244.3
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.