PubChemLite - Sb-219994 (C21H21F3N2O5)

Structural Information

Molecular Formula

SMILES

CN(CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)OCC(F)(F)F)C2=NC3=CC=CC=C3O2

InChI

InChI=1S/C21H21F3N2O5/c1-26(20-25-16-4-2-3-5-17(16)31-20)10-11-29-15-8-6-14(7-9-15)12-18(19(27)28)30-13-21(22,23)24/h2-9,18H,10-13H2,1H3,(H,27,28)/t18-/m0/s1

InChIKey

IRAAJHYKQDFNFO-SFHVURJKSA-N

Compound name

(2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2,2,2-trifluoroethoxy)propanoic 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]+	439.14754	200.0
[M+Na]+	461.12948	205.9
[M-H]-	437.13298	203.1
[M+NH4]+	456.17408	208.5
[M+K]+	477.10342	204.1
[M+H-H2O]+	421.13752	188.4
[M+HCOO]-	483.13846	216.0
[M+CH3COO]-	497.15411	229.9
[M+Na-2H]-	459.11493	201.7
[M]+	438.13971	204.3
[M]-	438.14081	204.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.14754

200.0

[M+Na]+

461.12948

205.9

[M-H]-

437.13298

203.1

[M+NH4]+

456.17408

208.5

[M+K]+

477.10342

204.1

[M+H-H2O]+

421.13752

188.4

[M+HCOO]-

483.13846

216.0

[M+CH3COO]-

497.15411

229.9

[M+Na-2H]-

459.11493

201.7

[M]+

438.13971

204.3

[M]-

438.14081

204.3

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

Sb-219994

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe