PubChemLite - (2r)-({4-[amino(imino)methyl]phenyl}amino){5-ethoxy-2-fluoro-3-[(3r)-tetrahydrofuran-3-yloxy]phenyl}aceticacid (C21H24FN3O5)

Structural Information

Molecular Formula

SMILES

CCOC1=CC(=C(C(=C1)O[C@@H]2CCOC2)F)[C@H](C(=O)O)NC3=CC=C(C=C3)C(=N)N

InChI

InChI=1S/C21H24FN3O5/c1-2-29-15-9-16(18(22)17(10-15)30-14-7-8-28-11-14)19(21(26)27)25-13-5-3-12(4-6-13)20(23)24/h3-6,9-10,14,19,25H,2,7-8,11H2,1H3,(H3,23,24)(H,26,27)/t14-,19-/m1/s1

InChIKey

PGYOHIAQCFZQDK-AUUYWEPGSA-N

Compound name

(2R)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3R)-oxolan-3-yl]oxyphenyl]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]+	418.17728	197.5
[M+Na]+	440.15922	199.6
[M-H]-	416.16272	204.5
[M+NH4]+	435.20382	205.4
[M+K]+	456.13316	197.7
[M+H-H2O]+	400.16726	187.5
[M+HCOO]-	462.16820	215.9
[M+CH3COO]-	476.18385	231.9
[M+Na-2H]-	438.14467	194.3
[M]+	417.16945	194.6
[M]-	417.17055	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.17728

197.5

[M+Na]+

440.15922

199.6

[M-H]-

416.16272

204.5

[M+NH4]+

435.20382

205.4

[M+K]+

456.13316

197.7

[M+H-H2O]+

400.16726

187.5

[M+HCOO]-

462.16820

215.9

[M+CH3COO]-

476.18385

231.9

[M+Na-2H]-

438.14467

194.3

[M]+

417.16945

194.6

[M]-

417.17055

194.6

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

(2r)-({4-[amino(imino)methyl]phenyl}amino){5-ethoxy-2-fluoro-3-[(3r)-tetrahydrofuran-3-yloxy]phenyl}aceticacid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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