CID 72993

20719-29-3

Structural Information

Molecular Formula
C32H34N10O2
SMILES
CC[N+]1=C(N=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC5=NC(=[N+](C=C5)CC)N)N
InChI
InChI=1S/C32H32N10O2/c1-3-41-19-17-27(39-31(41)33)35-23-9-13-25(14-10-23)37-29(43)21-5-7-22(8-6-21)30(44)38-26-15-11-24(12-16-26)36-28-18-20-42(4-2)32(34)40-28/h5-20H,3-4H2,1-2H3,(H6,33,34,35,36,37,38,39,40,43,44)/p+2
InChIKey
LZKBETNHSZKWEL-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[4-[(2-amino-1-ethylpyrimidin-1-ium-4-yl)amino]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

590.2866 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.29388 238.1
[M+Na]+ 613.27582 238.9
[M-H]- 589.27932 248.0
[M+NH4]+ 608.32042 231.9
[M+K]+ 629.24976 220.5
[M+H-H2O]+ 573.28386 227.2
[M+HCOO]- 635.28480 255.9
[M+CH3COO]- 649.30045 259.7
[M+Na-2H]- 611.26127 247.2
[M]+ 590.28605 232.3
[M]- 590.28715 232.3
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.