PubChemLite - Unii-zr1qh2m5ja (C32H38N2O3)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC(=C(C=C1)OC)CN[C@H]2[C@H]3CCN([C@H]2C(C4=CC=CC=C4)C5=CC=CC=C5)C[C@@H]3C(=O)O

InChI

InChI=1S/C32H38N2O3/c1-21(2)24-14-15-28(37-3)25(18-24)19-33-30-26-16-17-34(20-27(26)32(35)36)31(30)29(22-10-6-4-7-11-22)23-12-8-5-9-13-23/h4-15,18,21,26-27,29-31,33H,16-17,19-20H2,1-3H3,(H,35,36)/t26-,27-,30-,31-/m0/s1

InChIKey

UGYNIDYASJFWTR-FXZOGHEHSA-N

Compound name

(3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic 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]+	499.29552	218.5
[M+Na]+	521.27746	230.5
[M+NH4]+	516.32206	226.7
[M+K]+	537.25140	221.6
[M-H]-	497.28096	222.7
[M+Na-2H]-	519.26291	220.1
[M]+	498.28769	221.4
[M]-	498.28879	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.29552

218.5

[M+Na]+

521.27746

230.5

[M+NH4]+

516.32206

226.7

[M+K]+

537.25140

221.6

[M-H]-

497.28096

222.7

[M+Na-2H]-

519.26291

220.1

[M]+

498.28769

221.4

[M]-

498.28879

221.4

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

Unii-zr1qh2m5ja

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe