PubChemLite - 77086-32-9 (C40H24N8O7)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C2=CC=CC3=C2C(=CC(=C3O)N=NC4=CC=C(C=C4)C5=NN=C(O5)C6=CC=C(C=C6)N=NC7=C(C8=C9C(=CC=C8)C(=O)N(C(=O)C9=C7)C)O)C1=O

InChI

InChI=1S/C40H24N8O7/c1-47-37(51)25-7-3-5-23-31(25)27(39(47)53)17-29(33(23)49)43-41-21-13-9-19(10-14-21)35-45-46-36(55-35)20-11-15-22(16-12-20)42-44-30-18-28-32-24(34(30)50)6-4-8-26(32)38(52)48(2)40(28)54/h3-18,49-50H,1-2H3

InChIKey

LMNCGPJMKISZRL-UHFFFAOYSA-N

Compound name

6-hydroxy-5-[[4-[5-[4-[(6-hydroxy-2-methyl-1,3-dioxobenzo[de]isoquinolin-5-yl)diazenyl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl]diazenyl]-2-methylbenzo[de]isoquinoline-1,3-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]+	729.18408	245.9
[M+Na]+	751.16602	255.2
[M-H]-	727.16952	242.3
[M+NH4]+	746.21062	249.5
[M+K]+	767.13996	245.8
[M+H-H2O]+	711.17406	231.9
[M+HCOO]-	773.17500	251.0
[M+CH3COO]-	787.19065	254.4
[M+Na-2H]-	749.15147	260.1
[M]+	728.17625	278.3
[M]-	728.17735	278.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

729.18408

245.9

[M+Na]+

751.16602

255.2

[M-H]-

727.16952

242.3

[M+NH4]+

746.21062

249.5

[M+K]+

767.13996

245.8

[M+H-H2O]+

711.17406

231.9

[M+HCOO]-

773.17500

251.0

[M+CH3COO]-

787.19065

254.4

[M+Na-2H]-

749.15147

260.1

[M]+

728.17625

278.3

[M]-

728.17735

278.3

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

77086-32-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe