PubChemLite - Chembl356062 (C20H24N6O)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)N2C=NN=N2)CN[C@H]3CCCN[C@H]3C4=CC=CC=C4

InChI

InChI=1S/C20H24N6O/c1-27-19-10-9-17(26-14-23-24-25-26)12-16(19)13-22-18-8-5-11-21-20(18)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,18,20-22H,5,8,11,13H2,1H3/t18-,20-/m0/s1

InChIKey

DZYPLFAASKBQBS-ICSRJNTNSA-N

Compound name

(2S,3S)-N-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylpiperidin-3-amine

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]+	365.20845	188.9
[M+Na]+	387.19039	202.4
[M+NH4]+	382.23499	194.7
[M+K]+	403.16433	196.7
[M-H]-	363.19389	194.1
[M+Na-2H]-	385.17584	198.3
[M]+	364.20062	192.1
[M]-	364.20172	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

365.20845

188.9

[M+Na]+

387.19039

202.4

[M+NH4]+

382.23499

194.7

[M+K]+

403.16433

196.7

[M-H]-

363.19389

194.1

[M+Na-2H]-

385.17584

198.3

[M]+

364.20062

192.1

[M]-

364.20172

192.1

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

Chembl356062

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe