PubChemLite - Phenol, 2,2'-[6-(2,4-dibutoxyphenyl)-1,3,5-triazine-2,4-diyl]bis[5-butoxy- (C37H47N3O6)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC(=C(C=C1)C2=NC(=NC(=N2)C3=C(C=C(C=C3)OCCCC)OCCCC)C4=C(C=C(C=C4)OCCCC)O)O

InChI

InChI=1S/C37H47N3O6/c1-5-9-19-43-26-13-16-29(32(41)23-26)35-38-36(30-17-14-27(24-33(30)42)44-20-10-6-2)40-37(39-35)31-18-15-28(45-21-11-7-3)25-34(31)46-22-12-8-4/h13-18,23-25,41-42H,5-12,19-22H2,1-4H3

InChIKey

DRXGKQPTFWTTJW-UHFFFAOYSA-N

Compound name

5-butoxy-2-[4-(4-butoxy-2-hydroxyphenyl)-6-(2,4-dibutoxyphenyl)-1,3,5-triazin-2-yl]phenol

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]+	630.35378	262.6
[M+Na]+	652.33572	265.4
[M-H]-	628.33922	267.4
[M+NH4]+	647.38032	257.8
[M+K]+	668.30966	258.4
[M+H-H2O]+	612.34376	246.2
[M+HCOO]-	674.34470	274.3
[M+CH3COO]-	688.36035	265.7
[M+Na-2H]-	650.32117	257.2
[M]+	629.34595	272.0
[M]-	629.34705	272.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.35378

262.6

[M+Na]+

652.33572

265.4

[M-H]-

628.33922

267.4

[M+NH4]+

647.38032

257.8

[M+K]+

668.30966

258.4

[M+H-H2O]+

612.34376

246.2

[M+HCOO]-

674.34470

274.3

[M+CH3COO]-

688.36035

265.7

[M+Na-2H]-

650.32117

257.2

[M]+

629.34595

272.0

[M]-

629.34705

272.0

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

Phenol, 2,2'-[6-(2,4-dibutoxyphenyl)-1,3,5-triazine-2,4-diyl]bis[5-butoxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe