PubChemLite - 116-76-7 (C42H22N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC4=C5C(=C(C=C4)NC6=CC=CC7=C6C(=O)C8=CC=CC=C8C7=O)C(=O)C9=CC=CC=C9C5=O

InChI

InChI=1S/C42H22N2O6/c45-37-21-9-1-3-11-23(21)39(47)33-27(37)15-7-17-29(33)43-31-19-20-32(36-35(31)41(49)25-13-5-6-14-26(25)42(36)50)44-30-18-8-16-28-34(30)40(48)24-12-4-2-10-22(24)38(28)46/h1-20,43-44H

InChIKey

APWOKAUQXMGVOF-UHFFFAOYSA-N

Compound name

1,4-bis[(9,10-dioxoanthracen-1-yl)amino]anthracene-9,10-dione

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]+	651.15505	257.5
[M+Na]+	673.13699	277.1
[M+NH4]+	668.18159	265.0
[M+K]+	689.11093	264.0
[M-H]-	649.14049	268.4
[M+Na-2H]-	671.12244	263.3
[M]+	650.14722	263.7
[M]-	650.14832	263.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

651.15505

257.5

[M+Na]+

673.13699

277.1

[M+NH4]+

668.18159

265.0

[M+K]+

689.11093

264.0

[M-H]-

649.14049

268.4

[M+Na-2H]-

671.12244

263.3

[M]+

650.14722

263.7

[M]-

650.14832

263.7

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

116-76-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe