CID 209899

Nsc 125026

Structural Information

Molecular Formula
C30H28N10O2
SMILES
CN1C=C(C(=NC1=N)N)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=CN(C(=N)N=C5N)C
InChI
InChI=1S/C30H28N10O2/c1-39-15-23(25(31)37-29(39)33)17-7-11-21(12-8-17)35-27(41)19-3-5-20(6-4-19)28(42)36-22-13-9-18(10-14-22)24-16-40(2)30(34)38-26(24)32/h3-16H,1-2H3,(H,35,41)(H,36,42)(H3,31,33,37)(H3,32,34,38)
InChIKey
KUGCRKUSHKHBQV-UHFFFAOYSA-N
Compound name
1-N,4-N-bis[4-(4-amino-2-imino-1-methylpyrimidin-5-yl)phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.2397 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.24698 237.9
[M+Na]+ 583.22892 243.9
[M-H]- 559.23242 249.2
[M+NH4]+ 578.27352 234.3
[M+K]+ 599.20286 235.4
[M+H-H2O]+ 543.23696 223.2
[M+HCOO]- 605.23790 258.1
[M+CH3COO]- 619.25355 242.3
[M+Na-2H]- 581.21437 240.4
[M]+ 560.23915 233.7
[M]- 560.24025 233.7
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.