PubChemLite - Fluo-3 (C36H30Cl2N2O13)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)Cl)O)Cl)N(CC(=O)O)CC(=O)O

InChI

InChI=1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)

InChIKey

OZLGRUXZXMRXGP-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic 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]+	769.11978	227.6
[M+Na]+	791.10172	232.0
[M+NH4]+	786.14632	231.2
[M+K]+	807.07566	234.2
[M-H]-	767.10522	226.0
[M+Na-2H]-	789.08717	251.5
[M]+	768.11195	229.3
[M]-	768.11305	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

769.11978

227.6

[M+Na]+

791.10172

232.0

[M+NH4]+

786.14632

231.2

[M+K]+

807.07566

234.2

[M-H]-

767.10522

226.0

[M+Na-2H]-

789.08717

251.5

[M]+

768.11195

229.3

[M]-

768.11305

229.3

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

Fluo-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe