PubChemLite - 5(r/s)-[2-methoxy-(1',1""""-biphenyl-5-yl)]methyl-9(r/s)-hydroxy-1(r/s)-1-hydroxymethyl-3-(2""""-methylpropyl)-3-azabicyclo[3.3.1]nonan-7-one (C27H35NO4)

Structural Information

Molecular Formula

SMILES

CC(C)CN1CC2(CC(=O)CC(C1)(C2O)CO)CC3=CC=C(C=C3)C4=CC=CC=C4OC

InChI

InChI=1S/C27H35NO4/c1-19(2)15-28-16-26(13-22(30)14-27(17-28,18-29)25(26)31)12-20-8-10-21(11-9-20)23-6-4-5-7-24(23)32-3/h4-11,19,25,29,31H,12-18H2,1-3H3

InChIKey

AKCJUVVKSKJWGR-UHFFFAOYSA-N

Compound name

9-hydroxy-1-(hydroxymethyl)-5-[[4-(2-methoxyphenyl)phenyl]methyl]-3-(2-methylpropyl)-3-azabicyclo[3.3.1]nonan-7-one

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]+	438.26390	210.4
[M+Na]+	460.24584	214.4
[M-H]-	436.24934	214.1
[M+NH4]+	455.29044	222.1
[M+K]+	476.21978	209.1
[M+H-H2O]+	420.25388	200.2
[M+HCOO]-	482.25482	219.1
[M+CH3COO]-	496.27047	228.7
[M+Na-2H]-	458.23129	210.0
[M]+	437.25607	208.7
[M]-	437.25717	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.26390

210.4

[M+Na]+

460.24584

214.4

[M-H]-

436.24934

214.1

[M+NH4]+

455.29044

222.1

[M+K]+

476.21978

209.1

[M+H-H2O]+

420.25388

200.2

[M+HCOO]-

482.25482

219.1

[M+CH3COO]-

496.27047

228.7

[M+Na-2H]-

458.23129

210.0

[M]+

437.25607

208.7

[M]-

437.25717

208.7

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

5(r/s)-[2-methoxy-(1',1""""-biphenyl-5-yl)]methyl-9(r/s)-hydroxy-1(r/s)-1-hydroxymethyl-3-(2""""-methylpropyl)-3-azabicyclo[3.3.1]nonan-7-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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