PubChemLite - Brn 1511245 (C24H26ClNO3)

Structural Information

Molecular Formula

SMILES

C1CC2CCC([C@@H]1OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)N2C/C=C/Cl

InChI

InChI=1S/C24H26ClNO3/c25-16-7-17-26-20-12-14-21(26)22(15-13-20)29-23(27)24(28,18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-11,16,20-22,28H,12-15,17H2/b16-7+/t20?,21?,22-/m1/s1

InChIKey

UZJIRKJGUFLVRX-AIOJYJCMSA-N

Compound name

[(2R)-8-[(E)-3-chloroprop-2-enyl]-8-azabicyclo[3.2.1]octan-2-yl] 2-hydroxy-2,2-diphenylacetate

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]+	412.16741	201.1
[M+Na]+	434.14935	204.7
[M-H]-	410.15285	205.9
[M+NH4]+	429.19395	212.9
[M+K]+	450.12329	197.4
[M+H-H2O]+	394.15739	192.6
[M+HCOO]-	456.15833	208.8
[M+CH3COO]-	470.17398	218.4
[M+Na-2H]-	432.13480	201.0
[M]+	411.15958	200.1
[M]-	411.16068	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.16741

201.1

[M+Na]+

434.14935

204.7

[M-H]-

410.15285

205.9

[M+NH4]+

429.19395

212.9

[M+K]+

450.12329

197.4

[M+H-H2O]+

394.15739

192.6

[M+HCOO]-

456.15833

208.8

[M+CH3COO]-

470.17398

218.4

[M+Na-2H]-

432.13480

201.0

[M]+

411.15958

200.1

[M]-

411.16068

200.1

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

Brn 1511245

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe