CID 479078

2,4-diamino-5-[3-(4-n-acetaminophenyl)sulfonaminoethoxy-4,5-dimethoxybenzyl]pyrimidine

Structural Information

Molecular Formula
C24H30N6O6S
SMILES
CCOC1=C(C(=CC(=C1)CC2=CN=C(N=C2N)N)OCCNS(=O)(=O)C3=CC=C(C=C3)NC(=O)C)OC
InChI
InChI=1S/C24H30N6O6S/c1-4-35-20-12-16(11-17-14-27-24(26)30-23(17)25)13-21(22(20)34-3)36-10-9-28-37(32,33)19-7-5-18(6-8-19)29-15(2)31/h5-8,12-14,28H,4,9-11H2,1-3H3,(H,29,31)(H4,25,26,27,30)
InChIKey
BIIQAPMOVIRKHG-UHFFFAOYSA-N
Compound name
N-[4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-ethoxy-2-methoxyphenoxy]ethylsulfamoyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.19476 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.20204 223.7
[M+Na]+ 553.18398 227.6
[M-H]- 529.18748 229.7
[M+NH4]+ 548.22858 224.8
[M+K]+ 569.15792 223.2
[M+H-H2O]+ 513.19202 211.6
[M+HCOO]- 575.19296 239.6
[M+CH3COO]- 589.20861 255.6
[M+Na-2H]- 551.16943 225.2
[M]+ 530.19421 228.8
[M]- 530.19531 228.8
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.