PubChemLite - Mts-rhodamine (C30H38N3O8S4)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)NCCSS(=O)(=O)C)S(=O)(=O)O

InChI

InChI=1S/C30H37N3O8S4/c1-6-32(7-2)21-10-13-24-27(18-21)41-28-19-22(33(8-3)9-4)11-14-25(28)30(24)26-15-12-23(20-29(26)45(38,39)40)44(36,37)31-16-17-42-43(5,34)35/h10-15,18-20,31H,6-9,16-17H2,1-5H3/p+1

InChIKey

DZJCGEWZGVLAEE-UHFFFAOYSA-O

Compound name

[6-(diethylamino)-9-[4-(2-methylsulfonylsulfanylethylsulfamoyl)-2-sulfophenyl]xanthen-3-ylidene]-diethylazanium

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]+	697.16148	251.9
[M+Na]+	719.14342	251.0
[M-H]-	695.14692	254.4
[M+NH4]+	714.18802	249.2
[M+K]+	735.11736	239.5
[M+H-H2O]+	679.15146	244.5
[M+HCOO]-	741.15240	247.7
[M+CH3COO]-	755.16805	267.8
[M+Na-2H]-	717.12887	267.6
[M]+	696.15365	255.5
[M]-	696.15475	255.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

697.16148

251.9

[M+Na]+

719.14342

251.0

[M-H]-

695.14692

254.4

[M+NH4]+

714.18802

249.2

[M+K]+

735.11736

239.5

[M+H-H2O]+

679.15146

244.5

[M+HCOO]-

741.15240

247.7

[M+CH3COO]-

755.16805

267.8

[M+Na-2H]-

717.12887

267.6

[M]+

696.15365

255.5

[M]-

696.15475

255.5

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

Mts-rhodamine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe