PubChemLite - Sb-612111 (C24H29Cl2NO)

Structural Information

Molecular Formula

SMILES

CC1=C2CC[C@@H](C[C@@H](C2=CC=C1)O)CN3CCC(CC3)C4=C(C=CC=C4Cl)Cl

InChI

InChI=1S/C24H29Cl2NO/c1-16-4-2-5-20-19(16)9-8-17(14-23(20)28)15-27-12-10-18(11-13-27)24-21(25)6-3-7-22(24)26/h2-7,17-18,23,28H,8-15H2,1H3/t17-,23-/m0/s1

InChIKey

OHRDCQFCAWLDBP-SBUREZEXSA-N

Compound name

(5S,7S)-7-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-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]+	418.16991	200.6
[M+Na]+	440.15185	214.5
[M+NH4]+	435.19645	209.2
[M+K]+	456.12579	205.1
[M-H]-	416.15535	206.8
[M+Na-2H]-	438.13730	206.9
[M]+	417.16208	205.1
[M]-	417.16318	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.16991

200.6

[M+Na]+

440.15185

214.5

[M+NH4]+

435.19645

209.2

[M+K]+

456.12579

205.1

[M-H]-

416.15535

206.8

[M+Na-2H]-

438.13730

206.9

[M]+

417.16208

205.1

[M]-

417.16318

205.1

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

Sb-612111

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe