PubChemLite - Ertiprotafib (C31H27BrO3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1O[C@H](CC2=CC=CC=C2)C(=O)O)C)C3=C4C(=C(SC4=C(C5=CC=CC=C53)Br)C)C

InChI

InChI=1S/C31H27BrO3S/c1-17-14-22(15-18(2)29(17)35-25(31(33)34)16-21-10-6-5-7-11-21)27-23-12-8-9-13-24(23)28(32)30-26(27)19(3)20(4)36-30/h5-15,25H,16H2,1-4H3,(H,33,34)/t25-/m1/s1

InChIKey

FONCZICQWCUXEB-RUZDIDTESA-N

Compound name

(2R)-2-[4-(9-bromo-2,3-dimethylbenzo[f][1]benzothiol-4-yl)-2,6-dimethylphenoxy]-3-phenylpropanoic 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]+	559.09368	227.6
[M+Na]+	581.07562	238.7
[M-H]-	557.07912	240.5
[M+NH4]+	576.12022	240.1
[M+K]+	597.04956	226.0
[M+H-H2O]+	541.08366	225.9
[M+HCOO]-	603.08460	238.9
[M+CH3COO]-	617.10025	237.6
[M+Na-2H]-	579.06107	224.6
[M]+	558.08585	253.0
[M]-	558.08695	253.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.09368

227.6

[M+Na]+

581.07562

238.7

[M-H]-

557.07912

240.5

[M+NH4]+

576.12022

240.1

[M+K]+

597.04956

226.0

[M+H-H2O]+

541.08366

225.9

[M+HCOO]-

603.08460

238.9

[M+CH3COO]-

617.10025

237.6

[M+Na-2H]-

579.06107

224.6

[M]+

558.08585

253.0

[M]-

558.08695

253.0

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

Ertiprotafib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe