PubChemLite - Dtxsid5072438 (C39H23N3O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC(=C2C3=NC(=NC(=N3)C4=C5C=CC6=CC=CC7=C6C5=C(C=C7)C=C4)C8=C(C=CC9=CC=CC=C98)O)O

InChI

InChI=1S/C39H23N3O2/c43-31-20-16-22-6-1-3-10-27(22)35(31)38-40-37(41-39(42-38)36-28-11-4-2-7-23(28)17-21-32(36)44)30-19-15-26-13-12-24-8-5-9-25-14-18-29(30)34(26)33(24)25/h1-21,43-44H

InChIKey

UOHPVANQAGDBBB-UHFFFAOYSA-N

Compound name

1-[4-(2-hydroxynaphthalen-1-yl)-6-pyren-1-yl-1,3,5-triazin-2-yl]naphthalen-2-ol

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]+	566.18628	239.8
[M+Na]+	588.16822	247.9
[M-H]-	564.17172	248.0
[M+NH4]+	583.21282	241.2
[M+K]+	604.14216	237.0
[M+H-H2O]+	548.17626	220.6
[M+HCOO]-	610.17720	247.6
[M+CH3COO]-	624.19285	243.4
[M+Na-2H]-	586.15367	246.2
[M]+	565.17845	240.9
[M]-	565.17955	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.18628

239.8

[M+Na]+

588.16822

247.9

[M-H]-

564.17172

248.0

[M+NH4]+

583.21282

241.2

[M+K]+

604.14216

237.0

[M+H-H2O]+

548.17626

220.6

[M+HCOO]-

610.17720

247.6

[M+CH3COO]-

624.19285

243.4

[M+Na-2H]-

586.15367

246.2

[M]+

565.17845

240.9

[M]-

565.17955

240.9

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

Dtxsid5072438

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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