CID 205345

Nsc 125029

Structural Information

Molecular Formula
C32H32N10O2
SMILES
CCN1C=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)CC
InChI
InChI=1S/C32H32N10O2/c1-3-41-17-25(27(33)39-31(41)35)19-9-13-23(14-10-19)37-29(43)21-5-7-22(8-6-21)30(44)38-24-15-11-20(12-16-24)26-18-42(4-2)32(36)40-28(26)34/h5-18H,3-4H2,1-2H3,(H,37,43)(H,38,44)(H3,33,35,39)(H3,34,36,40)
InChIKey
OCMBMAHXTGIZTC-UHFFFAOYSA-N
Compound name
1-N,4-N-bis[4-(4-amino-1-ethyl-2-iminopyrimidin-5-yl)phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

588.271 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.27828 244.9
[M+Na]+ 611.26022 249.9
[M-H]- 587.26372 255.8
[M+NH4]+ 606.30482 240.1
[M+K]+ 627.23416 241.2
[M+H-H2O]+ 571.26826 229.8
[M+HCOO]- 633.26920 264.4
[M+CH3COO]- 647.28485 248.5
[M+Na-2H]- 609.24567 246.6
[M]+ 588.27045 241.2
[M]- 588.27155 241.2
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.