CID 6446957

Nsc 109290

Structural Information

Molecular Formula
C34H34N10O2
SMILES
CCN1C=C(C(=NC1=N)N)C2=CC=C(C=C2)NC(=O)/C=C/C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=CN(C(=N)N=C5N)CC
InChI
InChI=1S/C34H34N10O2/c1-3-43-19-27(30(35)41-33(43)37)22-10-14-25(15-11-22)39-29(45)18-7-21-5-8-24(9-6-21)32(46)40-26-16-12-23(13-17-26)28-20-44(4-2)34(38)42-31(28)36/h5-20H,3-4H2,1-2H3,(H,39,45)(H,40,46)(H3,35,37,41)(H3,36,38,42)/b18-7+
InChIKey
XHVVJUVSAKHPRZ-CNHKJKLMSA-N
Compound name
4-[(E)-3-[4-(4-amino-1-ethyl-2-iminopyrimidin-5-yl)anilino]-3-oxoprop-1-enyl]-N-[4-(4-amino-1-ethyl-2-iminopyrimidin-5-yl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.2866 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.29388 252.2
[M+Na]+ 637.27582 256.5
[M-H]- 613.27932 262.7
[M+NH4]+ 632.32042 246.3
[M+K]+ 653.24976 247.0
[M+H-H2O]+ 597.28386 236.8
[M+HCOO]- 659.28480 271.1
[M+CH3COO]- 673.30045 255.0
[M+Na-2H]- 635.26127 253.0
[M]+ 614.28605 248.2
[M]- 614.28715 248.2
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.