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	201.1
[M+Na]+	440.15185	207.6
[M-H]-	416.15535	207.3
[M+NH4]+	435.19645	211.5
[M+K]+	456.12579	203.4
[M+H-H2O]+	400.15989	192.1
[M+HCOO]-	462.16083	204.3
[M+CH3COO]-	476.17648	208.0
[M+Na-2H]-	438.13730	198.1
[M]+	417.16208	195.8
[M]-	417.16318	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.16991

201.1

[M+Na]+

440.15185

207.6

[M-H]-

416.15535

207.3

[M+NH4]+

435.19645

211.5

[M+K]+

456.12579

203.4

[M+H-H2O]+

400.15989

192.1

[M+HCOO]-

462.16083

204.3

[M+CH3COO]-

476.17648

208.0

[M+Na-2H]-

438.13730

198.1

[M]+

417.16208

195.8

[M]-

417.16318

195.8

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

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