PubChemLite - Chembl508114 (C38H46N4O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C(C(=O)O)N2CCC(CC2)(CCN3[C@@H]4CC[C@H]3CC(C4)N5C(=NC6=CC=CC=C65)C)C7=CC=CC=C7)C

InChI

InChI=1S/C38H46N4O2/c1-26-10-9-13-33(27(26)2)36(37(43)44)40-21-18-38(19-22-40,29-11-5-4-6-12-29)20-23-41-30-16-17-31(41)25-32(24-30)42-28(3)39-34-14-7-8-15-35(34)42/h4-15,30-32,36H,16-25H2,1-3H3,(H,43,44)/t30-,31+,32?,36?

InChIKey

YOJOIMABKIOJRY-AHGCBPHKSA-N

Compound name

2-(2,3-dimethylphenyl)-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]+	591.36934	246.8
[M+Na]+	613.35128	248.1
[M-H]-	589.35478	254.6
[M+NH4]+	608.39588	249.9
[M+K]+	629.32522	239.2
[M+H-H2O]+	573.35932	231.9
[M+HCOO]-	635.36026	249.8
[M+CH3COO]-	649.37591	248.7
[M+Na-2H]-	611.33673	236.4
[M]+	590.36151	241.9
[M]-	590.36261	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.36934

246.8

[M+Na]+

613.35128

248.1

[M-H]-

589.35478

254.6

[M+NH4]+

608.39588

249.9

[M+K]+

629.32522

239.2

[M+H-H2O]+

573.35932

231.9

[M+HCOO]-

635.36026

249.8

[M+CH3COO]-

649.37591

248.7

[M+Na-2H]-

611.33673

236.4

[M]+

590.36151

241.9

[M]-

590.36261

241.9

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

Chembl508114

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe