PubChemLite - 13681-75-9 (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	301.9
[M+Na]+	764.46092	314.4
[M+NH4]+	759.50552	302.2
[M+K]+	780.43486	303.1
[M-H]-	740.46442	306.2
[M+Na-2H]-	762.44637	305.2
[M]+	741.47115	304.8
[M]-	741.47225	304.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

742.47898

301.9

[M+Na]+

764.46092

314.4

[M+NH4]+

759.50552

302.2

[M+K]+

780.43486

303.1

[M-H]-

740.46442

306.2

[M+Na-2H]-

762.44637

305.2

[M]+

741.47115

304.8

[M]-

741.47225

304.8

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

13681-75-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe