PubChemLite - 6-carboxytetramethylrhodamine n-succinimidyl ester (C29H26N3O7)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=CC(=C4)C(=O)ON5C(=O)CCC5=O)C(=O)O

InChI

InChI=1S/C29H25N3O7/c1-30(2)17-6-9-20-23(14-17)38-24-15-18(31(3)4)7-10-21(24)27(20)22-13-16(5-8-19(22)28(35)36)29(37)39-32-25(33)11-12-26(32)34/h5-10,13-15H,11-12H2,1-4H3/p+1

InChIKey

PAOQTZWNYMMSEE-UHFFFAOYSA-O

Compound name

[9-[2-carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium

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]+	529.18434	227.4
[M+Na]+	551.16628	232.0
[M-H]-	527.16978	239.9
[M+NH4]+	546.21088	232.5
[M+K]+	567.14022	225.6
[M+H-H2O]+	511.17432	219.2
[M+HCOO]-	573.17526	243.0
[M+CH3COO]-	587.19091	250.3
[M+Na-2H]-	549.15173	227.0
[M]+	528.17651	231.0
[M]-	528.17761	231.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.18434

227.4

[M+Na]+

551.16628

232.0

[M-H]-

527.16978

239.9

[M+NH4]+

546.21088

232.5

[M+K]+

567.14022

225.6

[M+H-H2O]+

511.17432

219.2

[M+HCOO]-

573.17526

243.0

[M+CH3COO]-

587.19091

250.3

[M+Na-2H]-

549.15173

227.0

[M]+

528.17651

231.0

[M]-

528.17761

231.0

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

6-carboxytetramethylrhodamine n-succinimidyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe