PubChemLite - O-allyl-n-(9-anthracenylmethyl)cinchonidinium bromide (C37H37N2O)

Structural Information

Molecular Formula

SMILES

C=CCOC(C1CC2CC[N+]1(CC2C=C)CC3=C4C=CC=CC4=CC5=CC=CC=C53)C6=CC=NC7=CC=CC=C67

InChI

InChI=1S/C37H37N2O/c1-3-21-40-37(33-17-19-38-35-16-10-9-15-32(33)35)36-23-27-18-20-39(36,24-26(27)4-2)25-34-30-13-7-5-11-28(30)22-29-12-6-8-14-31(29)34/h3-17,19,22,26-27,36-37H,1-2,18,20-21,23-25H2/q+1

InChIKey

FMZHUVRPDSGQIP-UHFFFAOYSA-N

Compound name

4-[[1-(anthracen-9-ylmethyl)-5-ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl]-prop-2-enoxymethyl]quinoline

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]+	526.29788	223.6
[M+Na]+	548.27982	223.3
[M-H]-	524.28332	223.6
[M+NH4]+	543.32442	232.4
[M+K]+	564.25376	208.1
[M+H-H2O]+	508.28786	206.9
[M+HCOO]-	570.28880	223.5
[M+CH3COO]-	584.30445	224.7
[M+Na-2H]-	546.26527	230.4
[M]+	525.29005	221.3
[M]-	525.29115	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.29788

223.6

[M+Na]+

548.27982

223.3

[M-H]-

524.28332

223.6

[M+NH4]+

543.32442

232.4

[M+K]+

564.25376

208.1

[M+H-H2O]+

508.28786

206.9

[M+HCOO]-

570.28880

223.5

[M+CH3COO]-

584.30445

224.7

[M+Na-2H]-

546.26527

230.4

[M]+

525.29005

221.3

[M]-

525.29115

221.3

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

O-allyl-n-(9-anthracenylmethyl)cinchonidinium bromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe