Ns00051280 (C51H74O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(C1C2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C)C)C3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)(C)O)C4=CC(=CC(=C4)C(C)(C)C)C(C)(C)C

InChI

InChI=1S/C51H74O3/c1-29-40(31-24-36(47(9,10)11)43(52)37(25-31)48(12,13)14)30(2)42(33-26-38(49(15,16)17)44(53)39(27-33)50(18,19)20)51(21,54)41(29)32-22-34(45(3,4)5)28-35(23-32)46(6,7)8/h22-28,40,52-54H,1-21H3

InChIKey

MRNDHKDDXFOYMT-UHFFFAOYSA-N

Compound name

2,4-bis(3,5-ditert-butyl-4-hydroxyphenyl)-6-(3,5-ditert-butylphenyl)-1,3,5-trimethylcyclohexa-2,5-dien-1-ol

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]+	735.571076	267.0
[M+Na]+	757.553018	270.3
[M-H]-	733.556524	275.3
[M+NH4]+	752.597623	266.8
[M+K]+	773.526958	268.6
[M+H-H2O]+	717.561060	258.8
[M+HCOO]-	779.562001	266.2
[M+CH3COO]-	793.577651	293.7
[M+Na-2H]-	755.538466	264.1
[M]+	734.56325142	272.4
[M]-	734.56434858	272.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

735.571076

267.0

[M+Na]+

757.553018

270.3

[M-H]-

733.556524

275.3

[M+NH4]+

752.597623

266.8

[M+K]+

773.526958

268.6

[M+H-H2O]+

717.561060

258.8

[M+HCOO]-

779.562001

266.2

[M+CH3COO]-

793.577651

293.7

[M+Na-2H]-

755.538466

264.1

[M]+

734.56325142

272.4

[M]-

734.56434858

272.4

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

Ns00051280

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe