PubChemLite - Chembl443106 (C37H42N4O4)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)C(C6=CC7=C(C=C6)OCO7)C(=O)O)C8=CC=CC=C8

InChI

InChI=1S/C37H42N4O4/c1-25-38-31-9-5-6-10-32(31)41(25)30-22-28-12-13-29(23-30)40(28)20-17-37(27-7-3-2-4-8-27)15-18-39(19-16-37)35(36(42)43)26-11-14-33-34(21-26)45-24-44-33/h2-11,14,21,28-30,35H,12-13,15-20,22-24H2,1H3,(H,42,43)/t28-,29+,30?,35?

InChIKey

QOMFGNPECFGGMF-GFCVCJINSA-N

Compound name

2-(1,3-benzodioxol-5-yl)-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]+	607.32788	235.4
[M+Na]+	629.30982	236.4
[M-H]-	605.31332	245.8
[M+NH4]+	624.35442	237.6
[M+K]+	645.28376	231.9
[M+H-H2O]+	589.31786	223.3
[M+HCOO]-	651.31880	236.8
[M+CH3COO]-	665.33445	238.2
[M+Na-2H]-	627.29527	224.7
[M]+	606.32005	232.4
[M]-	606.32115	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.32788

235.4

[M+Na]+

629.30982

236.4

[M-H]-

605.31332

245.8

[M+NH4]+

624.35442

237.6

[M+K]+

645.28376

231.9

[M+H-H2O]+

589.31786

223.3

[M+HCOO]-

651.31880

236.8

[M+CH3COO]-

665.33445

238.2

[M+Na-2H]-

627.29527

224.7

[M]+

606.32005

232.4

[M]-

606.32115

232.4

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

Chembl443106

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe