PubChemLite - 88233-58-3 (C36H54N2O4)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCCCCC1)CC(CCC(C[N+]2(CCCCCC2)C)C(=O)C3=CC=C(C=C3)OC)C(=O)C4=CC=C(C=C4)OC

InChI

InChI=1S/C36H54N2O4/c1-37(23-9-5-6-10-24-37)27-31(35(39)29-15-19-33(41-3)20-16-29)13-14-32(28-38(2)25-11-7-8-12-26-38)36(40)30-17-21-34(42-4)22-18-30/h15-22,31-32H,5-14,23-28H2,1-4H3/q+2

InChIKey

SCSGMSWYMFCZLJ-UHFFFAOYSA-N

Compound name

1,6-bis(4-methoxyphenyl)-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]+	579.41568	247.0
[M+Na]+	601.39762	244.8
[M-H]-	577.40112	254.6
[M+NH4]+	596.44222	249.2
[M+K]+	617.37156	235.8
[M+H-H2O]+	561.40566	240.1
[M+HCOO]-	623.40660	251.1
[M+CH3COO]-	637.42225	240.8
[M+Na-2H]-	599.38307	242.4
[M]+	578.40785	236.8
[M]-	578.40895	236.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.41568

247.0

[M+Na]+

601.39762

244.8

[M-H]-

577.40112

254.6

[M+NH4]+

596.44222

249.2

[M+K]+

617.37156

235.8

[M+H-H2O]+

561.40566

240.1

[M+HCOO]-

623.40660

251.1

[M+CH3COO]-

637.42225

240.8

[M+Na-2H]-

599.38307

242.4

[M]+

578.40785

236.8

[M]-

578.40895

236.8

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

88233-58-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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