PubChemLite - 106609-42-1 (C28H40N2O2)

Structural Information

Molecular Formula

SMILES

CC1CC(CN(C1)CC2=C(C=CC(=C2)C3=CC(=C(C=C3)O)CN4CC(CC(C4)C)C)O)C

InChI

InChI=1S/C28H40N2O2/c1-19-9-20(2)14-29(13-19)17-25-11-23(5-7-27(25)31)24-6-8-28(32)26(12-24)18-30-15-21(3)10-22(4)16-30/h5-8,11-12,19-22,31-32H,9-10,13-18H2,1-4H3

InChIKey

QJKAMUSWBQLKHT-UHFFFAOYSA-N

Compound name

2-[(3,5-dimethylpiperidin-1-yl)methyl]-4-[3-[(3,5-dimethylpiperidin-1-yl)methyl]-4-hydroxyphenyl]phenol

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]+	437.31628	216.3
[M+Na]+	459.29822	219.2
[M-H]-	435.30172	222.1
[M+NH4]+	454.34282	221.5
[M+K]+	475.27216	211.6
[M+H-H2O]+	419.30626	204.1
[M+HCOO]-	481.30720	224.0
[M+CH3COO]-	495.32285	232.1
[M+Na-2H]-	457.28367	208.8
[M]+	436.30845	209.4
[M]-	436.30955	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.31628

216.3

[M+Na]+

459.29822

219.2

[M-H]-

435.30172

222.1

[M+NH4]+

454.34282

221.5

[M+K]+

475.27216

211.6

[M+H-H2O]+

419.30626

204.1

[M+HCOO]-

481.30720

224.0

[M+CH3COO]-

495.32285

232.1

[M+Na-2H]-

457.28367

208.8

[M]+

436.30845

209.4

[M]-

436.30955

209.4

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

106609-42-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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