PubChemLite - Sch-486757 (C24H23Cl2N3O)

Structural Information

Molecular Formula

SMILES

C1C[C@H]2CC(C[C@@H]1N2C(C3=CC=CC=C3Cl)C4=CC=CC=C4Cl)(C5=NC=CC=N5)O

InChI

InChI=1S/C24H23Cl2N3O/c25-20-8-3-1-6-18(20)22(19-7-2-4-9-21(19)26)29-16-10-11-17(29)15-24(30,14-16)23-27-12-5-13-28-23/h1-9,12-13,16-17,22,30H,10-11,14-15H2/t16-,17+,24?

InChIKey

MQWMHMZNBGQNMT-LDSCYUJKSA-N

Compound name

(1S,5R)-8-[bis(2-chlorophenyl)methyl]-3-pyrimidin-2-yl-8-azabicyclo[3.2.1]octan-3-ol

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]+	440.12911	203.7
[M+Na]+	462.11105	220.6
[M+NH4]+	457.15565	213.9
[M+K]+	478.08499	209.9
[M-H]-	438.11455	210.1
[M+Na-2H]-	460.09650	213.1
[M]+	439.12128	208.9
[M]-	439.12238	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.12911

203.7

[M+Na]+

462.11105

220.6

[M+NH4]+

457.15565

213.9

[M+K]+

478.08499

209.9

[M-H]-

438.11455

210.1

[M+Na-2H]-

460.09650

213.1

[M]+

439.12128

208.9

[M]-

439.12238

208.9

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

Sch-486757

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe