PubChemLite - Chembl499109 (C37H44N4O3)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)C(C6=CC=C(C=C6)OC)C(=O)O)C7=CC=CC=C7

InChI

InChI=1S/C37H44N4O3/c1-26-38-33-10-6-7-11-34(33)41(26)31-24-29-14-15-30(25-31)40(29)23-20-37(28-8-4-3-5-9-28)18-21-39(22-19-37)35(36(42)43)27-12-16-32(44-2)17-13-27/h3-13,16-17,29-31,35H,14-15,18-25H2,1-2H3,(H,42,43)/t29-,30+,31?,35?

InChIKey

PQQXVQHDJSFGPZ-TZKCEWJXSA-N

Compound name

2-(4-methoxyphenyl)-2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]acetic 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]+	593.34868	243.2
[M+Na]+	615.33062	243.8
[M-H]-	591.33412	250.9
[M+NH4]+	610.37522	245.8
[M+K]+	631.30456	236.0
[M+H-H2O]+	575.33866	228.2
[M+HCOO]-	637.33960	246.8
[M+CH3COO]-	651.35525	245.1
[M+Na-2H]-	613.31607	234.5
[M]+	592.34085	238.9
[M]-	592.34195	238.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.34868

243.2

[M+Na]+

615.33062

243.8

[M-H]-

591.33412

250.9

[M+NH4]+

610.37522

245.8

[M+K]+

631.30456

236.0

[M+H-H2O]+

575.33866

228.2

[M+HCOO]-

637.33960

246.8

[M+CH3COO]-

651.35525

245.1

[M+Na-2H]-

613.31607

234.5

[M]+

592.34085

238.9

[M]-

592.34195

238.9

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

Chembl499109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe