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	210.5
[M+Na]+	502.15960	212.3
[M-H]-	478.16310	214.1
[M+NH4]+	497.20420	212.7
[M+K]+	518.13354	211.1
[M+H-H2O]+	462.16764	199.5
[M+HCOO]-	524.16858	223.7
[M+CH3COO]-	538.18423	240.2
[M+Na-2H]-	500.14505	207.6
[M]+	479.16983	207.4
[M]-	479.17093	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.17766

210.5

[M+Na]+

502.15960

212.3

[M-H]-

478.16310

214.1

[M+NH4]+

497.20420

212.7

[M+K]+

518.13354

211.1

[M+H-H2O]+

462.16764

199.5

[M+HCOO]-

524.16858

223.7

[M+CH3COO]-

538.18423

240.2

[M+Na-2H]-

500.14505

207.6

[M]+

479.16983

207.4

[M]-

479.17093

207.4

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