CID 103773

1h-benzimidazolium, 5,6-dichloro-2-(3-(5,6-dichloro-1-ethyl-1,3-dihydro-3-(4-sulfobutyl)-2h-benzimidazol-2-ylidene)-1-propen-1-yl)-1-ethyl-3-(4-sulfobutyl)-, inner salt, sodium salt (1:1)

Structural Information

Molecular Formula
C29H35Cl4N4O6S2
SMILES
CCN1C2=CC(=C(C=C2[N+](=C1C=CC=C3N(C4=CC(=C(C=C4N3CCCCS(=O)(=O)O)Cl)Cl)CC)CCCCS(=O)(=O)O)Cl)Cl
InChI
InChI=1S/C29H34Cl4N4O6S2/c1-3-34-24-16-20(30)22(32)18-26(24)36(12-5-7-14-44(38,39)40)28(34)10-9-11-29-35(4-2)25-17-21(31)23(33)19-27(25)37(29)13-6-8-15-45(41,42)43/h9-11,16-19H,3-8,12-15H2,1-2H3,(H-,38,39,40,41,42,43)/p+1
InChIKey
CXMTVYYZZGALHX-UHFFFAOYSA-O
Compound name
4-[5,6-dichloro-2-[3-[5,6-dichloro-1-ethyl-3-(4-sulfobutyl)benzimidazol-3-ium-2-yl]prop-2-enylidene]-3-ethylbenzimidazol-1-yl]butane-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

739.0752 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.08248 264.3
[M+Na]+ 762.06442 270.8
[M-H]- 738.06792 264.2
[M+NH4]+ 757.10902 264.4
[M+K]+ 778.03836 259.7
[M+H-H2O]+ 722.07246 262.7
[M+HCOO]- 784.07340 246.7
[M+CH3COO]- 798.08905 258.3
[M+Na-2H]- 760.04987 260.2
[M]+ 739.07465 274.4
[M]- 739.07575 274.4
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

patents stripe