PubChemLite - Cp-114271 (C17H19F3N2O4S)

Structural Information

Molecular Formula

SMILES

C[C@H](CC1=CC=C(C=C1)OCC(=O)O)NC[C@@H](C2=CSC(=N2)C(F)(F)F)O

InChI

InChI=1S/C17H19F3N2O4S/c1-10(6-11-2-4-12(5-3-11)26-8-15(24)25)21-7-14(23)13-9-27-16(22-13)17(18,19)20/h2-5,9-10,14,21,23H,6-8H2,1H3,(H,24,25)/t10-,14+/m1/s1

InChIKey

YVIXXPCJZAUQHJ-YGRLFVJLSA-N

Compound name

2-[4-[(2R)-2-[[(2S)-2-hydroxy-2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]ethyl]amino]propyl]phenoxy]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]+	405.10906	189.1
[M+Na]+	427.09100	193.1
[M+NH4]+	422.13560	191.1
[M+K]+	443.06494	190.8
[M-H]-	403.09450	184.5
[M+Na-2H]-	425.07645	189.8
[M]+	404.10123	188.1
[M]-	404.10233	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

405.10906

189.1

[M+Na]+

427.09100

193.1

[M+NH4]+

422.13560

191.1

[M+K]+

443.06494

190.8

[M-H]-

403.09450

184.5

[M+Na-2H]-

425.07645

189.8

[M]+

404.10123

188.1

[M]-

404.10233

188.1

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

Cp-114271

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe