CID 6399945

Nsc642605

Structural Information

Molecular Formula
C26H28N8O2S2
SMILES
CC1=C(SC(=N1)C2=NC(=C(S2)/C(=N/NC(=O)C[N+]3=CC=CC=C3)/C)C)/C(=N/NC(=O)C[N+]4=CC=CC=C4)/C
InChI
InChI=1S/C26H26N8O2S2/c1-17-23(19(3)29-31-21(35)15-33-11-7-5-8-12-33)37-25(27-17)26-28-18(2)24(38-26)20(4)30-32-22(36)16-34-13-9-6-10-14-34/h5-14H,15-16H2,1-4H3/p+2
InChIKey
IGXSCTMCRNNDDL-UHFFFAOYSA-P
Compound name
N-[(E)-1-[4-methyl-2-[4-methyl-5-[(E)-C-methyl-N-[(2-pyridin-1-ium-1-ylacetyl)amino]carbonimidoyl]-1,3-thiazol-2-yl]-1,3-thiazol-5-yl]ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.1777 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.18498 223.6
[M+Na]+ 571.16692 227.8
[M-H]- 547.17042 235.2
[M+NH4]+ 566.21152 226.7
[M+K]+ 587.14086 210.6
[M+H-H2O]+ 531.17496 217.8
[M+HCOO]- 593.17590 237.1
[M+CH3COO]- 607.19155 242.0
[M+Na-2H]- 569.15237 227.4
[M]+ 548.17715 225.8
[M]- 548.17825 225.8
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.