CID 3060253

Brn 5665473

Structural Information

Molecular Formula
C24H23N5O4
SMILES
COC(=O)C1=CC=C(C=C1)CN2CCN(C(=O)C2=O)CC3=CC=C(C=C3)NC4=NC=CC=N4
InChI
InChI=1S/C24H23N5O4/c1-33-23(32)19-7-3-17(4-8-19)15-28-13-14-29(22(31)21(28)30)16-18-5-9-20(10-6-18)27-24-25-11-2-12-26-24/h2-12H,13-16H2,1H3,(H,25,26,27)
InChIKey
HLKVCYLOIPGPJV-UHFFFAOYSA-N
Compound name
methyl 4-[[2,3-dioxo-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazin-1-yl]methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.17502 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.18230 208.8
[M+Na]+ 468.16424 213.7
[M-H]- 444.16774 215.4
[M+NH4]+ 463.20884 210.5
[M+K]+ 484.13818 207.2
[M+H-H2O]+ 428.17228 194.1
[M+HCOO]- 490.17322 223.2
[M+CH3COO]- 504.18887 233.3
[M+Na-2H]- 466.14969 209.7
[M]+ 445.17447 207.2
[M]- 445.17557 207.2
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.