CID 9573892

Nsc375163

Structural Information

Molecular Formula
C36H34N10O2
SMILES
CN1C2=CC=CC=[N+]2C=C1COC3=CC=C(C=C3)/C=N/NC4=NC(=NC=C4)N/N=C/C5=CC=C(C=C5)OCC6=C[N+]7=CC=CC=C7N6C
InChI
InChI=1S/C36H34N10O2/c1-43-29(23-45-19-5-3-7-34(43)45)25-47-31-13-9-27(10-14-31)21-38-41-33-17-18-37-36(40-33)42-39-22-28-11-15-32(16-12-28)48-26-30-24-46-20-6-4-8-35(46)44(30)2/h3-24H,25-26H2,1-2H3,(H2,37,40,41,42)/q+2/b38-21+,39-22+
InChIKey
PROPWLYKZGKNCC-JTXJZOSOSA-N
Compound name
2-N,4-N-bis[(E)-[4-[(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)methoxy]phenyl]methylideneamino]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.2866 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.29388 247.5
[M+Na]+ 661.27582 251.9
[M-H]- 637.27932 260.9
[M+NH4]+ 656.32042 244.0
[M+K]+ 677.24976 232.5
[M+H-H2O]+ 621.28386 234.9
[M+HCOO]- 683.28480 267.5
[M+CH3COO]- 697.30045 262.8
[M+Na-2H]- 659.26127 257.9
[M]+ 638.28605 251.5
[M]- 638.28715 251.5
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.