PubChemLite - 129-22-6 (C45H24N2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)NC4=CC5=C(C=C4)C6=C7C(=C(C=C6)NC8=CC=CC9=C8C(=O)C1=CC=CC=C1C9=O)C=CC=C7C5=O

InChI

InChI=1S/C45H24N2O5/c48-41-26-8-1-3-10-28(26)44(51)39-32(41)14-6-16-36(39)46-23-18-19-24-25-20-21-35(30-12-5-13-31(38(25)30)43(50)34(24)22-23)47-37-17-7-15-33-40(37)45(52)29-11-4-2-9-27(29)42(33)49/h1-22,46-47H

InChIKey

HJWRIENCONWZPB-UHFFFAOYSA-N

Compound name

1-[[3-[(9,10-dioxoanthracen-1-yl)amino]-7-oxobenzo[a]phenalen-9-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]+	673.17578	263.8
[M+Na]+	695.15772	284.5
[M+NH4]+	690.20232	272.4
[M+K]+	711.13166	269.9
[M-H]-	671.16122	275.6
[M+Na-2H]-	693.14317	269.4
[M]+	672.16795	270.6
[M]-	672.16905	270.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.17578

263.8

[M+Na]+

695.15772

284.5

[M+NH4]+

690.20232

272.4

[M+K]+

711.13166

269.9

[M-H]-

671.16122

275.6

[M+Na-2H]-

693.14317

269.4

[M]+

672.16795

270.6

[M]-

672.16905

270.6

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

129-22-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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