PubChemLite - Ljn452 (C29H25F4N3O5S)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2CC(C[C@@H]1N2C3=NC4=C(C=C(C=C4S3)C(=O)O)F)OCC5=C(ON=C5C6=CC=CC=C6OC(F)(F)F)C7CC7

InChI

InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18?

InChIKey

VYLOOGHLKSNNEK-JWTNVVGKSA-N

Compound name

2-[(1R,5S)-3-[[5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic 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]+	604.15238	221.5
[M+Na]+	626.13432	230.8
[M-H]-	602.13782	229.5
[M+NH4]+	621.17892	222.5
[M+K]+	642.10826	224.8
[M+H-H2O]+	586.14236	214.2
[M+HCOO]-	648.14330	225.2
[M+CH3COO]-	662.15895	227.3
[M+Na-2H]-	624.11977	214.5
[M]+	603.14455	227.6
[M]-	603.14565	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.15238

221.5

[M+Na]+

626.13432

230.8

[M-H]-

602.13782

229.5

[M+NH4]+

621.17892

222.5

[M+K]+

642.10826

224.8

[M+H-H2O]+

586.14236

214.2

[M+HCOO]-

648.14330

225.2

[M+CH3COO]-

662.15895

227.3

[M+Na-2H]-

624.11977

214.5

[M]+

603.14455

227.6

[M]-

603.14565

227.6

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

Ljn452

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe