PubChemLite - 204848-45-3 (C44H43N3O4)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCOC(=O)C(C)OC1=CC(=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=C(C=C5)C6=CC=CC=C6)O

InChI

InChI=1S/C44H43N3O4/c1-30(2)13-7-6-12-28-50-44(49)31(3)51-38-26-27-39(40(48)29-38)43-46-41(36-22-18-34(19-23-36)32-14-8-4-9-15-32)45-42(47-43)37-24-20-35(21-25-37)33-16-10-5-11-17-33/h4-5,8-11,14-27,29-31,48H,6-7,12-13,28H2,1-3H3

InChIKey

PKMUFPSSPIYKPU-UHFFFAOYSA-N

Compound name

6-methylheptyl 2-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]propanoate

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]+	678.33268	269.9
[M+Na]+	700.31462	269.6
[M-H]-	676.31812	280.2
[M+NH4]+	695.35922	261.3
[M+K]+	716.28856	261.5
[M+H-H2O]+	660.32266	251.0
[M+HCOO]-	722.32360	278.9
[M+CH3COO]-	736.33925	270.3
[M+Na-2H]-	698.30007	264.3
[M]+	677.32485	270.6
[M]-	677.32595	270.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

678.33268

269.9

[M+Na]+

700.31462

269.6

[M-H]-

676.31812

280.2

[M+NH4]+

695.35922

261.3

[M+K]+

716.28856

261.5

[M+H-H2O]+

660.32266

251.0

[M+HCOO]-

722.32360

278.9

[M+CH3COO]-

736.33925

270.3

[M+Na-2H]-

698.30007

264.3

[M]+

677.32485

270.6

[M]-

677.32595

270.6

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

204848-45-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe