PubChemLite - Chembl500824 (C39H48N4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C39H48N4O2/c1-27-11-10-14-34(28(27)2)37(38(44)45-4)41-22-19-39(20-23-41,30-12-6-5-7-13-30)21-24-42-31-17-18-32(42)26-33(25-31)43-29(3)40-35-15-8-9-16-36(35)43/h5-16,31-33,37H,17-26H2,1-4H3/t31-,32+,33?,37?

InChIKey

FJROMRAVXXGMPG-LTYDZOLFSA-N

Compound name

methyl 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]acetate

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]+	605.38503	252.1
[M+Na]+	627.36697	253.4
[M-H]-	603.37047	260.9
[M+NH4]+	622.41157	255.2
[M+K]+	643.34091	244.9
[M+H-H2O]+	587.37501	236.4
[M+HCOO]-	649.37595	256.1
[M+CH3COO]-	663.39160	254.1
[M+Na-2H]-	625.35242	241.2
[M]+	604.37720	248.8
[M]-	604.37830	248.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.38503

252.1

[M+Na]+

627.36697

253.4

[M-H]-

603.37047

260.9

[M+NH4]+

622.41157

255.2

[M+K]+

643.34091

244.9

[M+H-H2O]+

587.37501

236.4

[M+HCOO]-

649.37595

256.1

[M+CH3COO]-

663.39160

254.1

[M+Na-2H]-

625.35242

241.2

[M]+

604.37720

248.8

[M]-

604.37830

248.8

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

Chembl500824

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe