PubChemLite - 208343-47-9 (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	267.9
[M+Na]+	652.33572	282.8
[M+NH4]+	647.38032	270.1
[M+K]+	668.30966	272.9
[M-H]-	628.33922	273.1
[M+Na-2H]-	650.32117	274.0
[M]+	629.34595	271.6
[M]-	629.34705	271.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.35378

267.9

[M+Na]+

652.33572

282.8

[M+NH4]+

647.38032

270.1

[M+K]+

668.30966

272.9

[M-H]-

628.33922

273.1

[M+Na-2H]-

650.32117

274.0

[M]+

629.34595

271.6

[M]-

629.34705

271.6

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

208343-47-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe