CID 209901

20719-36-2

Structural Information

Molecular Formula
C34H36N10O2
SMILES
CCCN1C=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)CCC
InChI
InChI=1S/C34H36N10O2/c1-3-17-43-19-27(29(35)41-33(43)37)21-9-13-25(14-10-21)39-31(45)23-5-7-24(8-6-23)32(46)40-26-15-11-22(12-16-26)28-20-44(18-4-2)34(38)42-30(28)36/h5-16,19-20H,3-4,17-18H2,1-2H3,(H,39,45)(H,40,46)(H3,35,37,41)(H3,36,38,42)
InChIKey
UNEIKXVPGNAGDL-UHFFFAOYSA-N
Compound name
1-N,4-N-bis[4-(4-amino-2-imino-1-propylpyrimidin-5-yl)phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.30225 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.30953 251.8
[M+Na]+ 639.29147 255.8
[M-H]- 615.29497 262.3
[M+NH4]+ 634.33607 245.8
[M+K]+ 655.26541 246.9
[M+H-H2O]+ 599.29951 236.3
[M+HCOO]- 661.30045 270.6
[M+CH3COO]- 675.31610 254.6
[M+Na-2H]- 637.27692 252.7
[M]+ 616.30170 248.6
[M]- 616.30280 248.6
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.