PubChemLite - (2s)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid (C21H21F4NO4)

Structural Information

Molecular Formula

SMILES

CC[C@@H](CC1=CC(=C(C=C1)OC)CNC(=O)C2=C(C=C(C=C2)C(F)(F)F)F)C(=O)O

InChI

InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)8-12-4-7-18(30-2)14(9-12)11-26-19(27)16-6-5-15(10-17(16)22)21(23,24)25/h4-7,9-10,13H,3,8,11H2,1-2H3,(H,26,27)(H,28,29)/t13-/m0/s1

InChIKey

BDLLIPYDNFENMY-ZDUSSCGKSA-N

Compound name

(2S)-2-[[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]methyl]butanoic 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]+	428.14798	197.6
[M+Na]+	450.12992	203.5
[M-H]-	426.13342	197.6
[M+NH4]+	445.17452	206.4
[M+K]+	466.10386	199.1
[M+H-H2O]+	410.13796	186.0
[M+HCOO]-	472.13890	211.3
[M+CH3COO]-	486.15455	229.4
[M+Na-2H]-	448.11537	194.2
[M]+	427.14015	195.3
[M]-	427.14125	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.14798

197.6

[M+Na]+

450.12992

203.5

[M-H]-

426.13342

197.6

[M+NH4]+

445.17452

206.4

[M+K]+

466.10386

199.1

[M+H-H2O]+

410.13796

186.0

[M+HCOO]-

472.13890

211.3

[M+CH3COO]-

486.15455

229.4

[M+Na-2H]-

448.11537

194.2

[M]+

427.14015

195.3

[M]-

427.14125

195.3

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

(2s)-2-{3-[({[2-fluoro-4-(trifluoromethyl)phenyl]carbonyl}amino)methyl]-4-methoxybenzyl}butanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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