PubChemLite - 1064076-86-3 (C21H23F4NO4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C[C@@H](C(=O)O)N[C@@H](C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)C)C(F)(F)F)F

InChI

InChI=1S/C21H23F4NO4S/c1-20(2,22)12-17(19(27)28)26-18(21(23,24)25)15-6-4-13(5-7-15)14-8-10-16(11-9-14)31(3,29)30/h4-11,17-18,26H,12H2,1-3H3,(H,27,28)/t17-,18-/m0/s1

InChIKey

WPRRUCZQBUTYOE-ROUUACIJSA-N

Compound name

(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic 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]+	462.13568	200.1
[M+Na]+	484.11762	204.3
[M-H]-	460.12112	199.3
[M+NH4]+	479.16222	207.2
[M+K]+	500.09156	199.7
[M+H-H2O]+	444.12566	189.2
[M+HCOO]-	506.12660	205.8
[M+CH3COO]-	520.14225	231.1
[M+Na-2H]-	482.10307	199.3
[M]+	461.12785	197.5
[M]-	461.12895	197.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.13568

200.1

[M+Na]+

484.11762

204.3

[M-H]-

460.12112

199.3

[M+NH4]+

479.16222

207.2

[M+K]+

500.09156

199.7

[M+H-H2O]+

444.12566

189.2

[M+HCOO]-

506.12660

205.8

[M+CH3COO]-

520.14225

231.1

[M+Na-2H]-

482.10307

199.3

[M]+

461.12785

197.5

[M]-

461.12895

197.5

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

1064076-86-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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