PubChemLite - 752-60-3 (C45H69NO3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN(CC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)CC3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C

InChI

InChI=1S/C45H69NO3/c1-40(2,3)31-19-28(20-32(37(31)47)41(4,5)6)25-46(26-29-21-33(42(7,8)9)38(48)34(22-29)43(10,11)12)27-30-23-35(44(13,14)15)39(49)36(24-30)45(16,17)18/h19-24,47-49H,25-27H2,1-18H3

InChIKey

BOQNWBDBDUWBMT-UHFFFAOYSA-N

Compound name

4-[[bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]amino]methyl]-2,6-ditert-butylphenol

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]+	672.53508	260.7
[M+Na]+	694.51702	262.0
[M-H]-	670.52052	267.0
[M+NH4]+	689.56162	261.0
[M+K]+	710.49096	260.2
[M+H-H2O]+	654.52506	252.6
[M+HCOO]-	716.52600	263.7
[M+CH3COO]-	730.54165	284.7
[M+Na-2H]-	692.50247	258.7
[M]+	671.52725	266.6
[M]-	671.52835	266.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

672.53508

260.7

[M+Na]+

694.51702

262.0

[M-H]-

670.52052

267.0

[M+NH4]+

689.56162

261.0

[M+K]+

710.49096

260.2

[M+H-H2O]+

654.52506

252.6

[M+HCOO]-

716.52600

263.7

[M+CH3COO]-

730.54165

284.7

[M+Na-2H]-

692.50247

258.7

[M]+

671.52725

266.6

[M]-

671.52835

266.6

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

752-60-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe