CID 3005925

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

Structural Information

Molecular Formula
C26H36BrN7O5S
SMILES
CC1=CN(C(=O)N(C1=O)CCOCCN2CCN(CC2)CCNC(=S)NC3=NC=C(C=C3)Br)[C@H]4C=C[C@H](O4)CO
InChI
InChI=1S/C26H36BrN7O5S/c1-19-17-34(23-5-3-21(18-35)39-23)26(37)33(24(19)36)13-15-38-14-12-32-10-8-31(9-11-32)7-6-28-25(40)30-22-4-2-20(27)16-29-22/h2-5,16-17,21,23,35H,6-15,18H2,1H3,(H2,28,29,30,40)/t21-,23+/m0/s1
InChIKey
HGWOFYUZQUWAHK-JTHBVZDNSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-[4-[2-[2-[3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]ethoxy]ethyl]piperazin-1-yl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

637.1682 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.17548 226.0
[M+Na]+ 660.15742 231.6
[M-H]- 636.16092 233.5
[M+NH4]+ 655.20202 224.9
[M+K]+ 676.13136 218.4
[M+H-H2O]+ 620.16546 221.1
[M+HCOO]- 682.16640 231.6
[M+CH3COO]- 696.18205 257.6
[M+Na-2H]- 658.14287 223.3
[M]+ 637.16765 246.2
[M]- 637.16875 246.2
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.