PubChemLite - Schembl3898786 (C22H26FN3O8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)NC3C(C(C(C(O3)C(=O)O)O)O)O

InChI

InChI=1S/C22H26FN3O8/c1-2-33-22(32)26-14-8-7-13(24-10-11-3-5-12(23)6-4-11)9-15(14)25-20-18(29)16(27)17(28)19(34-20)21(30)31/h3-9,16-20,24-25,27-29H,2,10H2,1H3,(H,26,32)(H,30,31)

InChIKey

AVGRGNFEIQMATO-UHFFFAOYSA-N

Compound name

6-[2-(ethoxycarbonylamino)-5-[(4-fluorophenyl)methylamino]anilino]-3,4,5-trihydroxyoxane-2-carboxylic 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]+	480.17766	213.2
[M+Na]+	502.15960	218.7
[M+NH4]+	497.20420	213.9
[M+K]+	518.13354	217.3
[M-H]-	478.16310	215.0
[M+Na-2H]-	500.14505	213.3
[M]+	479.16983	213.5
[M]-	479.17093	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.17766

213.2

[M+Na]+

502.15960

218.7

[M+NH4]+

497.20420

213.9

[M+K]+

518.13354

217.3

[M-H]-

478.16310

215.0

[M+Na-2H]-

500.14505

213.3

[M]+

479.16983

213.5

[M]-

479.17093

213.5

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

Schembl3898786

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe