PubChemLite - Nsc649825 (C28H26BrNO6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1NC(=O)C(=O)C2C(=O)C(C(=O)CC2(C)C)CC3C(=O)C4=CC=CC=C4C3=O)C)Br

InChI

InChI=1S/C28H26BrNO6/c1-13-9-15(29)10-14(2)22(13)30-27(36)26(35)21-25(34)18(20(31)12-28(21,3)4)11-19-23(32)16-7-5-6-8-17(16)24(19)33/h5-10,18-19,21H,11-12H2,1-4H3,(H,30,36)

InChIKey

NRIWQIYYJNOLDK-UHFFFAOYSA-N

Compound name

N-(4-bromo-2,6-dimethylphenyl)-2-[5-[(1,3-dioxoinden-2-yl)methyl]-2,2-dimethyl-4,6-dioxocyclohexyl]-2-oxoacetamide

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]+	552.10164	218.7
[M+Na]+	574.08358	227.9
[M-H]-	550.08708	231.1
[M+NH4]+	569.12818	231.7
[M+K]+	590.05752	216.6
[M+H-H2O]+	534.09162	217.1
[M+HCOO]-	596.09256	232.4
[M+CH3COO]-	610.10821	251.2
[M+Na-2H]-	572.06903	213.5
[M]+	551.09381	238.5
[M]-	551.09491	238.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.10164

218.7

[M+Na]+

574.08358

227.9

[M-H]-

550.08708

231.1

[M+NH4]+

569.12818

231.7

[M+K]+

590.05752

216.6

[M+H-H2O]+

534.09162

217.1

[M+HCOO]-

596.09256

232.4

[M+CH3COO]-

610.10821

251.2

[M+Na-2H]-

572.06903

213.5

[M]+

551.09381

238.5

[M]-

551.09491

238.5

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

Nsc649825

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe