PubChemLite - Phenol, 2,2',2''-(1,3,5-triazine-2,4,6-triyl)tris[5-(octyloxy)- (C45H63N3O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCOC1=CC(=C(C=C1)C2=NC(=NC(=N2)C3=C(C=C(C=C3)OCCCCCCCC)O)C4=C(C=C(C=C4)OCCCCCCCC)O)O

InChI

InChI=1S/C45H63N3O6/c1-4-7-10-13-16-19-28-52-34-22-25-37(40(49)31-34)43-46-44(38-26-23-35(32-41(38)50)53-29-20-17-14-11-8-5-2)48-45(47-43)39-27-24-36(33-42(39)51)54-30-21-18-15-12-9-6-3/h22-27,31-33,49-51H,4-21,28-30H2,1-3H3

InChIKey

WPMUMRCRKFBYIH-UHFFFAOYSA-N

Compound name

2-[4,6-bis(2-hydroxy-4-octoxyphenyl)-1,3,5-triazin-2-yl]-5-octoxyphenol

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]+	742.47898	291.7
[M+Na]+	764.46092	290.0
[M-H]-	740.46442	293.4
[M+NH4]+	759.50552	281.4
[M+K]+	780.43486	281.3
[M+H-H2O]+	724.46896	274.1
[M+HCOO]-	786.46990	299.1
[M+CH3COO]-	800.48555	285.0
[M+Na-2H]-	762.44637	282.4
[M]+	741.47115	301.6
[M]-	741.47225	301.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

742.47898

291.7

[M+Na]+

764.46092

290.0

[M-H]-

740.46442

293.4

[M+NH4]+

759.50552

281.4

[M+K]+

780.43486

281.3

[M+H-H2O]+

724.46896

274.1

[M+HCOO]-

786.46990

299.1

[M+CH3COO]-

800.48555

285.0

[M+Na-2H]-

762.44637

282.4

[M]+

741.47115

301.6

[M]-

741.47225

301.6

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

Phenol, 2,2',2''-(1,3,5-triazine-2,4,6-triyl)tris[5-(octyloxy)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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