PubChemLite - Octadecyl rhodamine b chloride (C46H67N2O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C2=C3C=CC(=[N+](CC)CC)C=C3OC4=C2C=CC(=C4)N(CC)CC

InChI

InChI=1S/C46H67N2O3/c1-6-11-12-13-14-15-16-17-18-19-20-21-22-23-24-27-34-50-46(49)40-29-26-25-28-39(40)45-41-32-30-37(47(7-2)8-3)35-43(41)51-44-36-38(31-33-42(44)45)48(9-4)10-5/h25-26,28-33,35-36H,6-24,27,34H2,1-5H3/q+1

InChIKey

IVCWQJBZEMJOOW-UHFFFAOYSA-N

Compound name

[6-(diethylamino)-9-(2-octadecoxycarbonylphenyl)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]+	696.52248	299.3
[M+Na]+	718.50442	295.8
[M-H]-	694.50792	305.8
[M+NH4]+	713.54902	298.0
[M+K]+	734.47836	284.2
[M+H-H2O]+	678.51246	286.4
[M+HCOO]-	740.51340	312.0
[M+CH3COO]-	754.52905	288.8
[M+Na-2H]-	716.48987	293.0
[M]+	695.51465	309.2
[M]-	695.51575	309.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

696.52248

299.3

[M+Na]+

718.50442

295.8

[M-H]-

694.50792

305.8

[M+NH4]+

713.54902

298.0

[M+K]+

734.47836

284.2

[M+H-H2O]+

678.51246

286.4

[M+HCOO]-

740.51340

312.0

[M+CH3COO]-

754.52905

288.8

[M+Na-2H]-

716.48987

293.0

[M]+

695.51465

309.2

[M]-

695.51575

309.2

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

Octadecyl rhodamine b chloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe