PubChemLite - Rhodamine 610 (C28H31N2O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O

InChI

InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3/p+1

InChIKey

CVAVMIODJQHEEH-UHFFFAOYSA-O

Compound name

[9-(2-carboxyphenyl)-6-(diethylamino)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]+	444.24074	215.9
[M+Na]+	466.22268	220.6
[M-H]-	442.22618	225.6
[M+NH4]+	461.26728	224.9
[M+K]+	482.19662	211.7
[M+H-H2O]+	426.23072	207.4
[M+HCOO]-	488.23166	234.2
[M+CH3COO]-	502.24731	237.1
[M+Na-2H]-	464.20813	219.3
[M]+	443.23291	219.3
[M]-	443.23401	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.24074

215.9

[M+Na]+

466.22268

220.6

[M-H]-

442.22618

225.6

[M+NH4]+

461.26728

224.9

[M+K]+

482.19662

211.7

[M+H-H2O]+

426.23072

207.4

[M+HCOO]-

488.23166

234.2

[M+CH3COO]-

502.24731

237.1

[M+Na-2H]-

464.20813

219.3

[M]+

443.23291

219.3

[M]-

443.23401

219.3

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

Rhodamine 610

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe