CID 9574554

Nsc603172

Structural Information

Molecular Formula
C38H44N12
SMILES
CN1C(=C[N+]2=CC=CC=C12)C3=CC=C(C=C3)/C=N/NC(=NCCCCCCN=C(N/N=C/C4=CC=C(C=C4)C5=C[N+]6=CC=CC=C6N5C)N)N
InChI
InChI=1S/C38H44N12/c1-47-33(27-49-23-9-5-11-35(47)49)31-17-13-29(14-18-31)25-43-45-37(39)41-21-7-3-4-8-22-42-38(40)46-44-26-30-15-19-32(20-16-30)34-28-50-24-10-6-12-36(50)48(34)2/h5-6,9-20,23-28H,3-4,7-8,21-22H2,1-2H3,(H3,39,41,45)(H3,40,42,46)/q+2/b43-25+,44-26+
InChIKey
XSVDXEILQZYPJY-PJUICVFASA-N
Compound name
2-[6-[[amino-[(2E)-2-[[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylidene]hydrazinyl]methylidene]amino]hexyl]-1-[(E)-[4-(1-methylimidazo[1,2-a]pyridin-4-ium-2-yl)phenyl]methylideneamino]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.38116 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.38844 247.6
[M+Na]+ 691.37038 247.9
[M-H]- 667.37388 261.4
[M+NH4]+ 686.41498 246.2
[M+K]+ 707.34432 230.4
[M+H-H2O]+ 651.37842 236.7
[M+HCOO]- 713.37936 273.3
[M+CH3COO]- 727.39501 280.9
[M+Na-2H]- 689.35583 258.1
[M]+ 668.38061 249.0
[M]- 668.38171 249.0
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.