PubChemLite - Bemotrizinol (C38H49N3O5)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)COC1=CC(=C(C=C1)C2=NC(=NC(=N2)C3=CC=C(C=C3)OC)C4=C(C=C(C=C4)OCC(CC)CCCC)O)O

InChI

InChI=1S/C38H49N3O5/c1-6-10-12-26(8-3)24-45-30-18-20-32(34(42)22-30)37-39-36(28-14-16-29(44-5)17-15-28)40-38(41-37)33-21-19-31(23-35(33)43)46-25-27(9-4)13-11-7-2/h14-23,26-27,42-43H,6-13,24-25H2,1-5H3

InChIKey

XVAMCHGMPYWHNL-UHFFFAOYSA-N

Compound name

5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-(4-methoxyphenyl)-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]+	628.37453	262.3
[M+Na]+	650.35647	263.4
[M-H]-	626.35997	266.7
[M+NH4]+	645.40107	257.3
[M+K]+	666.33041	256.6
[M+H-H2O]+	610.36451	246.5
[M+HCOO]-	672.36545	271.7
[M+CH3COO]-	686.38110	266.8
[M+Na-2H]-	648.34192	255.0
[M]+	627.36670	269.3
[M]-	627.36780	269.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.37453

262.3

[M+Na]+

650.35647

263.4

[M-H]-

626.35997

266.7

[M+NH4]+

645.40107

257.3

[M+K]+

666.33041

256.6

[M+H-H2O]+

610.36451

246.5

[M+HCOO]-

672.36545

271.7

[M+CH3COO]-

686.38110

266.8

[M+Na-2H]-

648.34192

255.0

[M]+

627.36670

269.3

[M]-

627.36780

269.3

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

Bemotrizinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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