PubChemLite - 276878-97-8 (C24H31N2O5)

Structural Information

Molecular Formula

SMILES

C[N+](C)(CCCN1C(=O)C2=C3C(=C(C=C2)OC)C=CC=C3C1=O)CC(COCC=C)O

InChI

InChI=1S/C24H31N2O5/c1-5-14-31-16-17(27)15-26(2,3)13-7-12-25-23(28)19-9-6-8-18-21(30-4)11-10-20(22(18)19)24(25)29/h5-6,8-11,17,27H,1,7,12-16H2,2-4H3/q+1

InChIKey

BCTJOFJIIBNWEF-UHFFFAOYSA-N

Compound name

(2-hydroxy-3-prop-2-enoxypropyl)-[3-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazanium

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]+	428.23058	205.7
[M+Na]+	450.21252	210.2
[M-H]-	426.21602	207.9
[M+NH4]+	445.25712	216.1
[M+K]+	466.18646	200.7
[M+H-H2O]+	410.22056	199.5
[M+HCOO]-	472.22150	219.5
[M+CH3COO]-	486.23715	228.6
[M+Na-2H]-	448.19797	210.7
[M]+	427.22275	210.9
[M]-	427.22385	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.23058

205.7

[M+Na]+

450.21252

210.2

[M-H]-

426.21602

207.9

[M+NH4]+

445.25712

216.1

[M+K]+

466.18646

200.7

[M+H-H2O]+

410.22056

199.5

[M+HCOO]-

472.22150

219.5

[M+CH3COO]-

486.23715

228.6

[M+Na-2H]-

448.19797

210.7

[M]+

427.22275

210.9

[M]-

427.22385

210.9

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

276878-97-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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