PubChemLite - Fluo-4 (C36H30F2N2O13)

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)F)O)F)N(CC(=O)O)CC(=O)O

InChI

InChI=1S/C36H30F2N2O13/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

OUVXYXNWSVIOSJ-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-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]+	737.17888	265.5
[M+Na]+	759.16082	271.4
[M-H]-	735.16432	268.8
[M+NH4]+	754.20542	269.6
[M+K]+	775.13476	260.5
[M+H-H2O]+	719.16886	249.9
[M+HCOO]-	781.16980	270.8
[M+CH3COO]-	795.18545	292.9
[M+Na-2H]-	757.14627	291.8
[M]+	736.17105	297.6
[M]-	736.17215	297.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

737.17888

265.5

[M+Na]+

759.16082

271.4

[M-H]-

735.16432

268.8

[M+NH4]+

754.20542

269.6

[M+K]+

775.13476

260.5

[M+H-H2O]+

719.16886

249.9

[M+HCOO]-

781.16980

270.8

[M+CH3COO]-

795.18545

292.9

[M+Na-2H]-

757.14627

291.8

[M]+

736.17105

297.6

[M]-

736.17215

297.6

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

Fluo-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe