PubChemLite - 2-((1h-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid (C33H35ClN4O3)

Structural Information

Molecular Formula

SMILES

CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)O)OC5=CN=C6C(=C5)C=CN6)C

InChI

InChI=1S/C33H35ClN4O3/c1-33(2)11-9-24(29(19-33)22-3-5-25(34)6-4-22)21-37-13-15-38(16-14-37)26-7-8-28(32(39)40)30(18-26)41-27-17-23-10-12-35-31(23)36-20-27/h3-8,10,12,17-18,20H,9,11,13-16,19,21H2,1-2H3,(H,35,36)(H,39,40)

InChIKey

DMRMYQUGHOAQFW-UHFFFAOYSA-N

Compound name

4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)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]+	571.24703	239.1
[M+Na]+	593.22897	244.0
[M-H]-	569.23247	246.8
[M+NH4]+	588.27357	240.3
[M+K]+	609.20291	234.5
[M+H-H2O]+	553.23701	223.7
[M+HCOO]-	615.23795	241.6
[M+CH3COO]-	629.25360	242.4
[M+Na-2H]-	591.21442	233.8
[M]+	570.23920	236.8
[M]-	570.24030	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.24703

239.1

[M+Na]+

593.22897

244.0

[M-H]-

569.23247

246.8

[M+NH4]+

588.27357

240.3

[M+K]+

609.20291

234.5

[M+H-H2O]+

553.23701

223.7

[M+HCOO]-

615.23795

241.6

[M+CH3COO]-

629.25360

242.4

[M+Na-2H]-

591.21442

233.8

[M]+

570.23920

236.8

[M]-

570.24030

236.8

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

2-((1h-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-(4-((4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl)piperazin-1-yl)benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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