PubChemLite - 63148-94-7 (C30H32Cl2N3O6S3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	697.09028	256.5
[M+Na]+	719.07222	263.2
[M-H]-	695.07572	258.9
[M+NH4]+	714.11682	259.4
[M+K]+	735.04616	250.6
[M+H-H2O]+	679.08026	256.8
[M+HCOO]-	741.08120	244.1
[M+CH3COO]-	755.09685	252.5
[M+Na-2H]-	717.05767	259.4
[M]+	696.08245	266.5
[M]-	696.08355	266.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.09028

256.5

[M+Na]+

719.07222

263.2

[M-H]-

695.07572

258.9

[M+NH4]+

714.11682

259.4

[M+K]+

735.04616

250.6

[M+H-H2O]+

679.08026

256.8

[M+HCOO]-

741.08120

244.1

[M+CH3COO]-

755.09685

252.5

[M+Na-2H]-

717.05767

259.4

[M]+

696.08245

266.5

[M]-

696.08355

266.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

63148-94-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe