PubChemLite - 150705-88-7 (C31H33N3O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)C(=O)N2CC[C@@H](C[C@H]2CC3=CC=CC=C3)NCC4=CC=NC5=CC=CC=C45)C

InChI

InChI=1S/C31H33N3O/c1-22-16-23(2)18-26(17-22)31(35)34-15-13-27(20-28(34)19-24-8-4-3-5-9-24)33-21-25-12-14-32-30-11-7-6-10-29(25)30/h3-12,14,16-18,27-28,33H,13,15,19-21H2,1-2H3/t27-,28+/m0/s1

InChIKey

WQZUOBIIPDZRJP-WUFINQPMSA-N

Compound name

[(2R,4S)-2-benzyl-4-(quinolin-4-ylmethylamino)piperidin-1-yl]-(3,5-dimethylphenyl)methanone

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]+	464.26964	219.3
[M+Na]+	486.25158	222.3
[M-H]-	462.25508	228.0
[M+NH4]+	481.29618	224.0
[M+K]+	502.22552	213.6
[M+H-H2O]+	446.25962	204.7
[M+HCOO]-	508.26056	232.7
[M+CH3COO]-	522.27621	224.6
[M+Na-2H]-	484.23703	218.7
[M]+	463.26181	214.7
[M]-	463.26291	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.26964

219.3

[M+Na]+

486.25158

222.3

[M-H]-

462.25508

228.0

[M+NH4]+

481.29618

224.0

[M+K]+

502.22552

213.6

[M+H-H2O]+

446.25962

204.7

[M+HCOO]-

508.26056

232.7

[M+CH3COO]-

522.27621

224.6

[M+Na-2H]-

484.23703

218.7

[M]+

463.26181

214.7

[M]-

463.26291

214.7

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

150705-88-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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