CID 457754

Chembl102850

Structural Information

Molecular Formula
C21H22N6O4
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)N(C)CC3=CC=C(C=C3)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C21H22N6O4/c1-3-15-18(19(22)25-21(23)24-15)14-8-9-16(17(10-14)27(30)31)26(2)11-12-4-6-13(7-5-12)20(28)29/h4-10H,3,11H2,1-2H3,(H,28,29)(H4,22,23,24,25)
InChIKey
YLNLGHQMRMWPSK-UHFFFAOYSA-N
Compound name
4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-N-methyl-2-nitroanilino]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

422.17026 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.17754 198.7
[M+Na]+ 445.15948 203.0
[M-H]- 421.16298 205.6
[M+NH4]+ 440.20408 203.3
[M+K]+ 461.13342 194.7
[M+H-H2O]+ 405.16752 191.4
[M+HCOO]- 467.16846 220.2
[M+CH3COO]- 481.18411 231.8
[M+Na-2H]- 443.14493 201.4
[M]+ 422.16971 196.2
[M]- 422.17081 196.2
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

patents stripe