CID 5479797

Chembl323359

Structural Information

Molecular Formula
C20H21N7O3
SMILES
CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)NCC3=CC=C(C=C3)C(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C20H21N7O3/c1-2-14-17(18(21)26-20(23)25-14)13-7-8-15(16(9-13)27(29)30)24-10-11-3-5-12(6-4-11)19(22)28/h3-9,24H,2,10H2,1H3,(H2,22,28)(H4,21,23,25,26)
InChIKey
GQAWDJWRYSLPGJ-UHFFFAOYSA-N
Compound name
4-[[4-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-nitroanilino]methyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.1706 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.17788 193.7
[M+Na]+ 430.15982 198.2
[M-H]- 406.16332 200.3
[M+NH4]+ 425.20442 198.6
[M+K]+ 446.13376 188.6
[M+H-H2O]+ 390.16786 186.4
[M+HCOO]- 452.16880 216.8
[M+CH3COO]- 466.18445 230.6
[M+Na-2H]- 428.14527 197.6
[M]+ 407.17005 188.6
[M]- 407.17115 188.6
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.