PubChemLite - Chembl506273 (C37H44N4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H44N4O2/c1-27-38-33-15-9-10-16-34(33)41(27)32-25-30-17-18-31(26-32)40(30)24-21-37(29-13-7-4-8-14-29)19-22-39(23-20-37)35(36(42)43-2)28-11-5-3-6-12-28/h3-16,30-32,35H,17-26H2,1-2H3/t30-,31+,32?,35?

InChIKey

DOKCTIDKDIKECV-HXWMYPCCSA-N

Compound name

methyl 2-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenylpiperidin-1-yl]-2-phenylacetate

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]+	577.35372	241.7
[M+Na]+	599.33566	242.3
[M-H]-	575.33916	250.2
[M+NH4]+	594.38026	245.5
[M+K]+	615.30960	234.1
[M+H-H2O]+	559.34370	225.8
[M+HCOO]-	621.34464	246.6
[M+CH3COO]-	635.36029	244.0
[M+Na-2H]-	597.32111	233.2
[M]+	576.34589	237.1
[M]-	576.34699	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.35372

241.7

[M+Na]+

599.33566

242.3

[M-H]-

575.33916

250.2

[M+NH4]+

594.38026

245.5

[M+K]+

615.30960

234.1

[M+H-H2O]+

559.34370

225.8

[M+HCOO]-

621.34464

246.6

[M+CH3COO]-

635.36029

244.0

[M+Na-2H]-

597.32111

233.2

[M]+

576.34589

237.1

[M]-

576.34699

237.1

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

Chembl506273

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe