PubChemLite - 36174-43-3 (C30H40N2O2)

Structural Information

Molecular Formula

SMILES

CC1CC(C(CN1C)(C)CN2CCCCCC2)(C3=CC=CC=C3)OC(=O)/C=C/C4=CC=CC=C4

InChI

InChI=1S/C30H40N2O2/c1-25-22-30(27-16-10-7-11-17-27,34-28(33)19-18-26-14-8-6-9-15-26)29(2,23-31(25)3)24-32-20-12-4-5-13-21-32/h6-11,14-19,25H,4-5,12-13,20-24H2,1-3H3/b19-18+

InChIKey

VIDDIKAOPQWVNC-VHEBQXMUSA-N

Compound name

[5-(azepan-1-ylmethyl)-1,2,5-trimethyl-4-phenylpiperidin-4-yl] (E)-3-phenylprop-2-enoate

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]+	461.31628	219.9
[M+Na]+	483.29822	220.1
[M-H]-	459.30172	227.7
[M+NH4]+	478.34282	227.4
[M+K]+	499.27216	217.6
[M+H-H2O]+	443.30626	206.7
[M+HCOO]-	505.30720	229.5
[M+CH3COO]-	519.32285	224.2
[M+Na-2H]-	481.28367	216.2
[M]+	460.30845	210.8
[M]-	460.30955	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.31628

219.9

[M+Na]+

483.29822

220.1

[M-H]-

459.30172

227.7

[M+NH4]+

478.34282

227.4

[M+K]+

499.27216

217.6

[M+H-H2O]+

443.30626

206.7

[M+HCOO]-

505.30720

229.5

[M+CH3COO]-

519.32285

224.2

[M+Na-2H]-

481.28367

216.2

[M]+

460.30845

210.8

[M]-

460.30955

210.8

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

36174-43-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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