PubChemLite - 35690-13-2 (C29H47BrNO3)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C(=C1)C[N+]2(CCCCC2)CCOCCC3CCC4CC3C4(C)C)Br)OCC

InChI

InChI=1S/C29H47BrNO3/c1-5-33-27-18-23(26(30)20-28(27)34-6-2)21-31(13-8-7-9-14-31)15-17-32-16-12-22-10-11-24-19-25(22)29(24,3)4/h18,20,22,24-25H,5-17,19,21H2,1-4H3/q+1

InChIKey

QFPULSFJLISJAK-UHFFFAOYSA-N

Compound name

1-[(2-bromo-4,5-diethoxyphenyl)methyl]-1-[2-[2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethoxy]ethyl]piperidin-1-ium

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]+	537.28118	230.7
[M+Na]+	559.26312	232.7
[M-H]-	535.26662	233.9
[M+NH4]+	554.30772	240.2
[M+K]+	575.23706	219.6
[M+H-H2O]+	519.27116	225.1
[M+HCOO]-	581.27210	232.9
[M+CH3COO]-	595.28775	241.8
[M+Na-2H]-	557.24857	233.6
[M]+	536.27335	259.1
[M]-	536.27445	259.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.28118

230.7

[M+Na]+

559.26312

232.7

[M-H]-

535.26662

233.9

[M+NH4]+

554.30772

240.2

[M+K]+

575.23706

219.6

[M+H-H2O]+

519.27116

225.1

[M+HCOO]-

581.27210

232.9

[M+CH3COO]-

595.28775

241.8

[M+Na-2H]-

557.24857

233.6

[M]+

536.27335

259.1

[M]-

536.27445

259.1

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

35690-13-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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