CID 3005924

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

Structural Information

Molecular Formula
C28H40BrN7O4S
SMILES
CC1=CN(C(=O)N(C1=O)CCCCCCN2CCN(CC2)CCNC(=S)NC3=NC=C(C=C3)Br)[C@H]4C=C[C@H](O4)CO
InChI
InChI=1S/C28H40BrN7O4S/c1-21-19-36(25-9-7-23(20-37)40-25)28(39)35(26(21)38)12-5-3-2-4-11-33-14-16-34(17-15-33)13-10-30-27(41)32-24-8-6-22(29)18-31-24/h6-9,18-19,23,25,37H,2-5,10-17,20H2,1H3,(H2,30,31,32,41)/t23-,25+/m0/s1
InChIKey
NPLXEHGICYFETR-UKILVPOCSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-[4-[6-[3-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-5-methyl-2,6-dioxopyrimidin-1-yl]hexyl]piperazin-1-yl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

649.2046 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.21188 232.3
[M+Na]+ 672.19382 237.5
[M-H]- 648.19732 239.5
[M+NH4]+ 667.23842 230.9
[M+K]+ 688.16776 223.2
[M+H-H2O]+ 632.20186 227.2
[M+HCOO]- 694.20280 237.1
[M+CH3COO]- 708.21845 260.6
[M+Na-2H]- 670.17927 228.4
[M]+ 649.20405 251.9
[M]- 649.20515 251.9
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.