38157-01-6 (C34H20N2O2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=CC3=C2C(=C1)C(=O)C4=C3C=CC(=C4)N)C5=C6C=CC=C7C6=C(C=C5)C8=C(C7=O)C=C(C=C8)N

InChI

InChI=1S/C34H20N2O2/c35-17-7-9-21-25-13-11-19(23-3-1-5-27(31(23)25)33(37)29(21)15-17)20-12-14-26-22-10-8-18(36)16-30(22)34(38)28-6-2-4-24(20)32(26)28/h1-16H,35-36H2

InChIKey

LWDAHFWGDVZCEZ-UHFFFAOYSA-N

Compound name

9-amino-3-(9-amino-7-oxobenzo[a]phenalen-3-yl)benzo[b]phenalen-7-one

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]+	489.159746	217.1
[M+Na]+	511.141688	225.9
[M-H]-	487.145194	226.0
[M+NH4]+	506.186293	228.1
[M+K]+	527.115628	217.3
[M+H-H2O]+	471.149730	202.3
[M+HCOO]-	533.150671	229.8
[M+CH3COO]-	547.166321	223.8
[M+Na-2H]-	509.127136	222.8
[M]+	488.15192142	217.5
[M]-	488.15301858	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.159746

217.1

[M+Na]+

511.141688

225.9

[M-H]-

487.145194

226.0

[M+NH4]+

506.186293

228.1

[M+K]+

527.115628

217.3

[M+H-H2O]+

471.149730

202.3

[M+HCOO]-

533.150671

229.8

[M+CH3COO]-

547.166321

223.8

[M+Na-2H]-

509.127136

222.8

[M]+

488.15192142

217.5

[M]-

488.15301858

217.5

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

38157-01-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe