PubChemLite - Acebilustat (C29H27N3O4)

Structural Information

Molecular Formula

SMILES

C1[C@H]2CN([C@@H]1CN2CC3=CC=C(C=C3)OC4=CC=C(C=C4)C5=NC=CO5)CC6=CC=C(C=C6)C(=O)O

InChI

InChI=1S/C29H27N3O4/c33-29(34)23-5-1-20(2-6-23)16-31-18-25-15-24(31)19-32(25)17-21-3-9-26(10-4-21)36-27-11-7-22(8-12-27)28-30-13-14-35-28/h1-14,24-25H,15-19H2,(H,33,34)/t24-,25-/m0/s1

InChIKey

GERJIEKMNDGSCS-DQEYMECFSA-N

Compound name

4-[[(1S,4S)-5-[[4-[4-(1,3-oxazol-2-yl)phenoxy]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]benzoic 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]+	482.20744	214.9
[M+Na]+	504.18938	228.3
[M+NH4]+	499.23398	221.2
[M+K]+	520.16332	226.8
[M-H]-	480.19288	222.5
[M+Na-2H]-	502.17483	221.2
[M]+	481.19961	218.9
[M]-	481.20071	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.20744

214.9

[M+Na]+

504.18938

228.3

[M+NH4]+

499.23398

221.2

[M+K]+

520.16332

226.8

[M-H]-

480.19288

222.5

[M+Na-2H]-

502.17483

221.2

[M]+

481.19961

218.9

[M]-

481.20071

218.9

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

Acebilustat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe