CID 6441905

63148-94-7

Structural Information

Molecular Formula
C30H32Cl2N3O6S3
SMILES
CCN\1C2=CC(=C(C=C2N(/C1=C/C=C/C3=[N+](C4=C(S3)C=CC5=CC=CC=C54)CCCS(=O)(=O)O)CCC(C)S(=O)(=O)O)Cl)Cl
InChI
InChI=1S/C30H31Cl2N3O6S3/c1-3-33-25-18-23(31)24(32)19-26(25)34(16-14-20(2)44(39,40)41)28(33)10-6-11-29-35(15-7-17-43(36,37)38)30-22-9-5-4-8-21(22)12-13-27(30)42-29/h4-6,8-13,18-20H,3,7,14-17H2,1-2H3,(H-,36,37,38,39,40,41)/p+1
InChIKey
BZZDCNDLMSDARE-UHFFFAOYSA-O
Compound name
4-[(2E)-5,6-dichloro-3-ethyl-2-[(E)-3-[1-(3-sulfopropyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]prop-2-enylidene]benzimidazol-1-yl]butane-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.083 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.09028 256.0
[M+Na]+ 719.07222 267.9
[M+NH4]+ 714.11682 260.1
[M+K]+ 735.04616 259.6
[M-H]- 695.07572 256.7
[M+Na-2H]- 717.05767 256.7
[M]+ 696.08245 259.8
[M]- 696.08355 259.8
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.