PubChemLite - 6-bromo-4-[6-bromo-7-methoxy-5-(2-pyrrolidin-1-ylethylamino)oxycarbonyl-1,3-benzodioxol-4-yl]-7-methoxy-1,3-benzodioxole-5-carboxylic acid (C24H24Br2N2O10)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C(C2=C1OCO2)C3=C(C(=C(C4=C3OCO4)OC)Br)C(=O)ONCCN5CCCC5)C(=O)O)Br

InChI

InChI=1S/C24H24Br2N2O10/c1-32-19-15(25)13(23(29)30)11(17-21(19)36-9-34-17)12-14(16(26)20(33-2)22-18(12)35-10-37-22)24(31)38-27-5-8-28-6-3-4-7-28/h27H,3-10H2,1-2H3,(H,29,30)

InChIKey

JKRMUXZBIHSXQS-UHFFFAOYSA-N

Compound name

6-bromo-4-[6-bromo-7-methoxy-5-(2-pyrrolidin-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]+	658.98708	225.1
[M+Na]+	680.96902	229.7
[M-H]-	656.97252	237.2
[M+NH4]+	676.01362	231.2
[M+K]+	696.94296	223.3
[M+H-H2O]+	640.97706	233.6
[M+HCOO]-	702.97800	231.4
[M+CH3COO]-	716.99365	254.0
[M+Na-2H]-	678.95447	221.2
[M]+	657.97925	263.8
[M]-	657.98035	263.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

658.98708

225.1

[M+Na]+

680.96902

229.7

[M-H]-

656.97252

237.2

[M+NH4]+

676.01362

231.2

[M+K]+

696.94296

223.3

[M+H-H2O]+

640.97706

233.6

[M+HCOO]-

702.97800

231.4

[M+CH3COO]-

716.99365

254.0

[M+Na-2H]-

678.95447

221.2

[M]+

657.97925

263.8

[M]-

657.98035

263.8

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-pyrrolidin-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