PubChemLite - 88233-59-4 (C38H58N2O4)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)C(=O)C(CCC(C[N+]2(CCCCCC2)C)C(=O)C3=CC=C(C=C3)OCC)C[N+]4(CCCCCC4)C

InChI

InChI=1S/C38H58N2O4/c1-5-43-35-21-17-31(18-22-35)37(41)33(29-39(3)25-11-7-8-12-26-39)15-16-34(30-40(4)27-13-9-10-14-28-40)38(42)32-19-23-36(24-20-32)44-6-2/h17-24,33-34H,5-16,25-30H2,1-4H3/q+2

InChIKey

RJRNNBYCWWOHJK-UHFFFAOYSA-N

Compound name

1,6-bis(4-ethoxyphenyl)-2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]hexane-1,6-dione

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]+	607.44692	253.7
[M+Na]+	629.42886	250.9
[M-H]-	605.43236	260.9
[M+NH4]+	624.47346	255.0
[M+K]+	645.40280	241.5
[M+H-H2O]+	589.43690	246.5
[M+HCOO]-	651.43784	257.2
[M+CH3COO]-	665.45349	245.0
[M+Na-2H]-	627.41431	248.3
[M]+	606.43909	244.0
[M]-	606.44019	244.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.44692

253.7

[M+Na]+

629.42886

250.9

[M-H]-

605.43236

260.9

[M+NH4]+

624.47346

255.0

[M+K]+

645.40280

241.5

[M+H-H2O]+

589.43690

246.5

[M+HCOO]-

651.43784

257.2

[M+CH3COO]-

665.45349

245.0

[M+Na-2H]-

627.41431

248.3

[M]+

606.43909

244.0

[M]-

606.44019

244.0

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

88233-59-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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