PubChemLite - 88233-60-7 (C40H62N2O4)

Structural Information

Molecular Formula

SMILES

CCCOC1=CC=C(C=C1)C(=O)C(CCC(C[N+]2(CCCCCC2)C)C(=O)C3=CC=C(C=C3)OCCC)C[N+]4(CCCCCC4)C

InChI

InChI=1S/C40H62N2O4/c1-5-29-45-37-21-17-33(18-22-37)39(43)35(31-41(3)25-11-7-8-12-26-41)15-16-36(32-42(4)27-13-9-10-14-28-42)40(44)34-19-23-38(24-20-34)46-30-6-2/h17-24,35-36H,5-16,25-32H2,1-4H3/q+2

InChIKey

XMHLZAHIUHUCOP-UHFFFAOYSA-N

Compound name

2,5-bis[(1-methylazepan-1-ium-1-yl)methyl]-1,6-bis(4-propoxyphenyl)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]+	635.47823	260.4
[M+Na]+	657.46017	256.8
[M-H]-	633.46367	267.2
[M+NH4]+	652.50477	260.8
[M+K]+	673.43411	247.2
[M+H-H2O]+	617.46821	252.9
[M+HCOO]-	679.46915	263.3
[M+CH3COO]-	693.48480	249.3
[M+Na-2H]-	655.44562	254.2
[M]+	634.47040	251.1
[M]-	634.47150	251.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.47823

260.4

[M+Na]+

657.46017

256.8

[M-H]-

633.46367

267.2

[M+NH4]+

652.50477

260.8

[M+K]+

673.43411

247.2

[M+H-H2O]+

617.46821

252.9

[M+HCOO]-

679.46915

263.3

[M+CH3COO]-

693.48480

249.3

[M+Na-2H]-

655.44562

254.2

[M]+

634.47040

251.1

[M]-

634.47150

251.1

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

88233-60-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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