PubChemLite - 12227-47-3 (C30H16N4O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)C4=NN=C(O4)C5=C(C6=C(C=C5)C(=O)C7=CC=CC=C7C6=O)N)N

InChI

InChI=1S/C30H16N4O5/c31-23-19(11-9-17-21(23)27(37)15-7-3-1-5-13(15)25(17)35)29-33-34-30(39-29)20-12-10-18-22(24(20)32)28(38)16-8-4-2-6-14(16)26(18)36/h1-12H,31-32H2

InChIKey

HFLBGLHPZPFPAU-UHFFFAOYSA-N

Compound name

1-amino-2-[5-(1-amino-9,10-dioxoanthracen-2-yl)-1,3,4-oxadiazol-2-yl]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]+	513.11934	224.9
[M+Na]+	535.10128	235.5
[M-H]-	511.10478	236.4
[M+NH4]+	530.14588	231.0
[M+K]+	551.07522	229.1
[M+H-H2O]+	495.10932	212.2
[M+HCOO]-	557.11026	238.6
[M+CH3COO]-	571.12591	232.3
[M+Na-2H]-	533.08673	225.3
[M]+	512.11151	226.2
[M]-	512.11261	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.11934

224.9

[M+Na]+

535.10128

235.5

[M-H]-

511.10478

236.4

[M+NH4]+

530.14588

231.0

[M+K]+

551.07522

229.1

[M+H-H2O]+

495.10932

212.2

[M+HCOO]-

557.11026

238.6

[M+CH3COO]-

571.12591

232.3

[M+Na-2H]-

533.08673

225.3

[M]+

512.11151

226.2

[M]-

512.11261

226.2

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

12227-47-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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