PubChemLite - Chembl1179868 (C23H24Br2NO10)

Structural Information

Molecular Formula

SMILES

C[N+](C)(C)CCOC(=O)C1=C(C2=C(C(=C1Br)OC)OCO2)C3=C(C(=C(C4=C3OCO4)OC)Br)C(=O)O

InChI

InChI=1S/C23H23Br2NO10/c1-26(2,3)6-7-32-23(29)13-11(17-21(36-9-34-17)19(31-5)15(13)25)10-12(22(27)28)14(24)18(30-4)20-16(10)33-8-35-20/h6-9H2,1-5H3/p+1

InChIKey

LPSLTOFLDCOMLQ-UHFFFAOYSA-O

Compound name

2-[6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carbonyl]oxyethyl-trimethylazanium

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]+	632.98398	228.9
[M+Na]+	654.96592	235.1
[M-H]-	630.96942	240.7
[M+NH4]+	650.01052	236.3
[M+K]+	670.93986	223.8
[M+H-H2O]+	614.97396	237.9
[M+HCOO]-	676.97490	236.0
[M+CH3COO]-	690.99055	248.1
[M+Na-2H]-	652.95137	230.7
[M]+	631.97615	270.3
[M]-	631.97725	270.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.98398

228.9

[M+Na]+

654.96592

235.1

[M-H]-

630.96942

240.7

[M+NH4]+

650.01052

236.3

[M+K]+

670.93986

223.8

[M+H-H2O]+

614.97396

237.9

[M+HCOO]-

676.97490

236.0

[M+CH3COO]-

690.99055

248.1

[M+Na-2H]-

652.95137

230.7

[M]+

631.97615

270.3

[M]-

631.97725

270.3

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

Chembl1179868

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe