123489-62-3 (C28H38N2O2)

Structural Information

Molecular Formula

SMILES

CC1CCC[N+]1(C)CC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)C[N+]4(CCCC4C)C

InChI

InChI=1S/C28H38N2O2/c1-21-7-5-17-29(21,3)19-27(31)25-13-9-23(10-14-25)24-11-15-26(16-12-24)28(32)20-30(4)18-6-8-22(30)2/h9-16,21-22H,5-8,17-20H2,1-4H3/q+2

InChIKey

VZVYOTUPBUMWMH-UHFFFAOYSA-N

Compound name

2-(1,2-dimethylpyrrolidin-1-ium-1-yl)-1-[4-[4-[2-(1,2-dimethylpyrrolidin-1-ium-1-yl)acetyl]phenyl]phenyl]ethanone

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]+	435.300606	211.7
[M+Na]+	457.282548	214.6
[M-H]-	433.286054	221.2
[M+NH4]+	452.327153	224.7
[M+K]+	473.256488	197.9
[M+H-H2O]+	417.290590	206.7
[M+HCOO]-	479.291531	224.5
[M+CH3COO]-	493.307181	216.2
[M+Na-2H]-	455.267996	209.4
[M]+	434.29278142	206.0
[M]-	434.29387858	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.300606

211.7

[M+Na]+

457.282548

214.6

[M-H]-

433.286054

221.2

[M+NH4]+

452.327153

224.7

[M+K]+

473.256488

197.9

[M+H-H2O]+

417.290590

206.7

[M+HCOO]-

479.291531

224.5

[M+CH3COO]-

493.307181

216.2

[M+Na-2H]-

455.267996

209.4

[M]+

434.29278142

206.0

[M]-

434.29387858

206.0

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

123489-62-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe