PubChemLite - Irganox 858 (C39H61N5O2S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCSC1=NC(=NC(=N1)NC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)NC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C

InChI

InChI=1S/C39H61N5O2S/c1-14-15-16-17-18-19-20-47-35-43-33(40-25-21-27(36(2,3)4)31(45)28(22-25)37(5,6)7)42-34(44-35)41-26-23-29(38(8,9)10)32(46)30(24-26)39(11,12)13/h21-24,45-46H,14-20H2,1-13H3,(H2,40,41,42,43,44)

InChIKey

FURXDDVXYNEWJD-UHFFFAOYSA-N

Compound name

2,6-ditert-butyl-4-[[4-(3,5-ditert-butyl-4-hydroxyanilino)-6-octylsulfanyl-1,3,5-triazin-2-yl]amino]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]+	664.46188	272.5
[M+Na]+	686.44382	273.9
[M-H]-	662.44732	274.6
[M+NH4]+	681.48842	268.6
[M+K]+	702.41776	266.5
[M+H-H2O]+	646.45186	261.3
[M+HCOO]-	708.45280	273.6
[M+CH3COO]-	722.46845	280.2
[M+Na-2H]-	684.42927	269.9
[M]+	663.45405	278.8
[M]-	663.45515	278.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

664.46188

272.5

[M+Na]+

686.44382

273.9

[M-H]-

662.44732

274.6

[M+NH4]+

681.48842

268.6

[M+K]+

702.41776

266.5

[M+H-H2O]+

646.45186

261.3

[M+HCOO]-

708.45280

273.6

[M+CH3COO]-

722.46845

280.2

[M+Na-2H]-

684.42927

269.9

[M]+

663.45405

278.8

[M]-

663.45515

278.8

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

Irganox 858

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe