CID 23735

Benzoic acid, 4-((2,4-diamino-6-(3-anilino)propylamino)pyrimidin-5-yl)azo-, ethyl ester

Structural Information

Molecular Formula
C22H26N8O2
SMILES
CCOC(=O)C1=CC=C(C=C1)N=NC2=C(N=C(N=C2NCCCNC3=CC=CC=C3)N)N
InChI
InChI=1S/C22H26N8O2/c1-2-32-21(31)15-9-11-17(12-10-15)29-30-18-19(23)27-22(24)28-20(18)26-14-6-13-25-16-7-4-3-5-8-16/h3-5,7-12,25H,2,6,13-14H2,1H3,(H5,23,24,26,27,28)
InChIKey
OMXYZQOYLZPDMU-UHFFFAOYSA-N
Compound name
ethyl 4-[[2,4-diamino-6-(3-anilinopropylamino)pyrimidin-5-yl]diazenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.21786 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.22514 201.3
[M+Na]+ 457.20708 205.0
[M-H]- 433.21058 210.1
[M+NH4]+ 452.25168 206.7
[M+K]+ 473.18102 200.6
[M+H-H2O]+ 417.21512 187.9
[M+HCOO]- 479.21606 229.0
[M+CH3COO]- 493.23171 248.8
[M+Na-2H]- 455.19253 206.8
[M]+ 434.21731 201.4
[M]- 434.21841 201.4
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.