PubChemLite - Sim-6080 (C29H36F2N2O3)

Structural Information

Molecular Formula

SMILES

CN(CCC(C1=CC=C(C=C1)F)C2=CC=C(C=C2)F)CCN(C)CC3=CC(=C(C(=C3)OC)OC)OC

InChI

InChI=1S/C29H36F2N2O3/c1-32(16-17-33(2)20-21-18-27(34-3)29(36-5)28(19-21)35-4)15-14-26(22-6-10-24(30)11-7-22)23-8-12-25(31)13-9-23/h6-13,18-19,26H,14-17,20H2,1-5H3

InChIKey

NOMSFNRBXCWAIE-UHFFFAOYSA-N

Compound name

N-[3,3-bis(4-fluorophenyl)propyl]-N,N'-dimethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine

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]+	499.27668	227.8
[M+Na]+	521.25862	231.2
[M-H]-	497.26212	236.3
[M+NH4]+	516.30322	234.9
[M+K]+	537.23256	228.1
[M+H-H2O]+	481.26666	213.6
[M+HCOO]-	543.26760	248.3
[M+CH3COO]-	557.28325	256.5
[M+Na-2H]-	519.24407	223.3
[M]+	498.26885	233.5
[M]-	498.26995	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.27668

227.8

[M+Na]+

521.25862

231.2

[M-H]-

497.26212

236.3

[M+NH4]+

516.30322

234.9

[M+K]+

537.23256

228.1

[M+H-H2O]+

481.26666

213.6

[M+HCOO]-

543.26760

248.3

[M+CH3COO]-

557.28325

256.5

[M+Na-2H]-

519.24407

223.3

[M]+

498.26885

233.5

[M]-

498.26995

233.5

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

Sim-6080

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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