PubChemLite - 6-bromo-4-[6-bromo-7-methoxy-5-(2-piperazin-1-ylethylamino)oxycarbonyl-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylic acid (C24H25Br2N3O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C(C2=C1OCO2)C3=C(C(=C(C4=C3OCO4)OC)Br)C(=O)ONCCN5CCNCC5)C(=O)O)Br

InChI

InChI=1S/C24H25Br2N3O10/c1-33-19-15(25)13(23(30)31)11(17-21(19)37-9-35-17)12-14(16(26)20(34-2)22-18(12)36-10-38-22)24(32)39-28-5-8-29-6-3-27-4-7-29/h27-28H,3-10H2,1-2H3,(H,30,31)

InChIKey

OGPDMMLCQFKQIP-UHFFFAOYSA-N

Compound name

6-bromo-4-[6-bromo-7-methoxy-5-(2-piperazin-1-ylethylamino)oxycarbonyl-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylic acid

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]+	673.99794	223.0
[M+Na]+	695.97988	226.1
[M-H]-	671.98338	232.4
[M+NH4]+	691.02448	225.3
[M+K]+	711.95382	219.0
[M+H-H2O]+	655.98792	229.4
[M+HCOO]-	717.98886	225.3
[M+CH3COO]-	732.00451	255.5
[M+Na-2H]-	693.96533	219.9
[M]+	672.99011	259.5
[M]-	672.99121	259.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.99794

223.0

[M+Na]+

695.97988

226.1

[M-H]-

671.98338

232.4

[M+NH4]+

691.02448

225.3

[M+K]+

711.95382

219.0

[M+H-H2O]+

655.98792

229.4

[M+HCOO]-

717.98886

225.3

[M+CH3COO]-

732.00451

255.5

[M+Na-2H]-

693.96533

219.9

[M]+

672.99011

259.5

[M]-

672.99121

259.5

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

6-bromo-4-[6-bromo-7-methoxy-5-(2-piperazin-1-ylethylamino)oxycarbonyl-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe