CID 111574

68758-82-7

Structural Information

Molecular Formula
C40H40N5O4S3
SMILES
CCN1C(=CC=C2C(=O)N(C(=CC3=[N+](C4=NC5=CC=CC=C5N4C(=C3)C)CCCCS(=O)(=O)O)S2)CC)SC(=C1C6=CC=CC=C6)C7=CC=CC=C7
InChI
InChI=1S/C40H39N5O4S3/c1-4-42-35(51-38(30-18-10-7-11-19-30)37(42)29-16-8-6-9-17-29)23-22-34-39(46)43(5-2)36(50-34)27-31-26-28(3)45-33-21-13-12-20-32(33)41-40(45)44(31)24-14-15-25-52(47,48)49/h6-13,16-23,26-27H,4-5,14-15,24-25H2,1-3H3/p+1
InChIKey
RHXQESJHWBVUGY-UHFFFAOYSA-O
Compound name
4-[2-[[3-ethyl-5-[2-(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)ethylidene]-4-oxo-1,3-thiazolidin-2-ylidene]methyl]-4-methylpyrimido[1,2-a]benzimidazol-1-ium-1-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.22424 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.23152 278.9
[M+Na]+ 773.21346 289.0
[M-H]- 749.21696 290.4
[M+NH4]+ 768.25806 277.8
[M+K]+ 789.18740 273.1
[M+H-H2O]+ 733.22150 275.7
[M+HCOO]- 795.22244 280.3
[M+CH3COO]- 809.23809 281.7
[M+Na-2H]- 771.19891 274.8
[M]+ 750.22369 286.4
[M]- 750.22479 286.4
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.