PubChemLite - Nsc676492 (C23H18Br2N4O6)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)Br)/C=C(/C(=O)NCCCNC(=O)/C(=C/C2=CC(=C(C(=C2)Br)O)O)/C#N)\C#N

InChI

InChI=1S/C23H18Br2N4O6/c24-16-6-12(8-18(30)20(16)32)4-14(10-26)22(34)28-2-1-3-29-23(35)15(11-27)5-13-7-17(25)21(33)19(31)9-13/h4-9,30-33H,1-3H2,(H,28,34)(H,29,35)/b14-4+,15-5+

InChIKey

XYZWEMNNBFBAKA-VHUAAIQRSA-N

Compound name

(E)-3-(3-bromo-4,5-dihydroxyphenyl)-N-[3-[[(E)-3-(3-bromo-4,5-dihydroxyphenyl)-2-cyanoprop-2-enoyl]amino]propyl]-2-cyanoprop-2-enamide

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]+	604.96658	195.2
[M+Na]+	626.94852	201.6
[M-H]-	602.95202	193.8
[M+NH4]+	621.99312	198.0
[M+K]+	642.92246	187.8
[M+H-H2O]+	586.95656	187.8
[M+HCOO]-	648.95750	203.3
[M+CH3COO]-	662.97315	253.3
[M+Na-2H]-	624.93397	190.5
[M]+	603.95875	207.6
[M]-	603.95985	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.96658

195.2

[M+Na]+

626.94852

201.6

[M-H]-

602.95202

193.8

[M+NH4]+

621.99312

198.0

[M+K]+

642.92246

187.8

[M+H-H2O]+

586.95656

187.8

[M+HCOO]-

648.95750

203.3

[M+CH3COO]-

662.97315

253.3

[M+Na-2H]-

624.93397

190.5

[M]+

603.95875

207.6

[M]-

603.95985

207.6

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

Nsc676492

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe