PubChemLite - Clesacostat (C28H30N4O5)

Structural Information

Molecular Formula

SMILES

CC(C)N1C2=C(CC3(CCN(CC3)C(=O)C4=CC(=NC(=C4)OC)C5=CC=C(C=C5)C(=O)O)CC2=O)C=N1

InChI

InChI=1S/C28H30N4O5/c1-17(2)32-25-21(16-29-32)14-28(15-23(25)33)8-10-31(11-9-28)26(34)20-12-22(30-24(13-20)37-3)18-4-6-19(7-5-18)27(35)36/h4-7,12-13,16-17H,8-11,14-15H2,1-3H3,(H,35,36)

InChIKey

LXZMHBHEXAELHH-UHFFFAOYSA-N

Compound name

4-[6-methoxy-4-(7-oxo-1-propan-2-ylspiro[4,6-dihydroindazole-5,4'-piperidine]-1'-carbonyl)pyridin-2-yl]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]+	503.22890	221.7
[M+Na]+	525.21084	225.9
[M-H]-	501.21434	227.2
[M+NH4]+	520.25544	226.0
[M+K]+	541.18478	220.7
[M+H-H2O]+	485.21888	209.2
[M+HCOO]-	547.21982	228.2
[M+CH3COO]-	561.23547	226.4
[M+Na-2H]-	523.19629	216.6
[M]+	502.22107	219.2
[M]-	502.22217	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.22890

221.7

[M+Na]+

525.21084

225.9

[M-H]-

501.21434

227.2

[M+NH4]+

520.25544

226.0

[M+K]+

541.18478

220.7

[M+H-H2O]+

485.21888

209.2

[M+HCOO]-

547.21982

228.2

[M+CH3COO]-

561.23547

226.4

[M+Na-2H]-

523.19629

216.6

[M]+

502.22107

219.2

[M]-

502.22217

219.2

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

Clesacostat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe