PubChemLite - Phenol, 3,3'-((1-methyl-5-nitro-1h-imidazol-2-yl)methylene)bis(4-methoxy-2-(1,1-dimethylethyl)- (C27H35N3O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=C(C=CC(=C1C(C2=C(C=CC(=C2C(C)(C)C)O)OC)C3=NC=C(N3C)[N+](=O)[O-])OC)O

InChI

InChI=1S/C27H35N3O6/c1-26(2,3)23-15(31)10-12-17(35-8)20(23)22(25-28-14-19(29(25)7)30(33)34)21-18(36-9)13-11-16(32)24(21)27(4,5)6/h10-14,22,31-32H,1-9H3

InChIKey

MHKOWDBRWYAGSA-UHFFFAOYSA-N

Compound name

2-tert-butyl-3-[(2-tert-butyl-3-hydroxy-6-methoxyphenyl)-(1-methyl-5-nitroimidazol-2-yl)methyl]-4-methoxyphenol

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]+	498.25988	221.5
[M+Na]+	520.24182	226.6
[M-H]-	496.24532	227.8
[M+NH4]+	515.28642	226.1
[M+K]+	536.21576	219.5
[M+H-H2O]+	480.24986	217.4
[M+HCOO]-	542.25080	235.0
[M+CH3COO]-	556.26645	236.3
[M+Na-2H]-	518.22727	222.1
[M]+	497.25205	225.6
[M]-	497.25315	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.25988

221.5

[M+Na]+

520.24182

226.6

[M-H]-

496.24532

227.8

[M+NH4]+

515.28642

226.1

[M+K]+

536.21576

219.5

[M+H-H2O]+

480.24986

217.4

[M+HCOO]-

542.25080

235.0

[M+CH3COO]-

556.26645

236.3

[M+Na-2H]-

518.22727

222.1

[M]+

497.25205

225.6

[M]-

497.25315

225.6

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

Phenol, 3,3'-((1-methyl-5-nitro-1h-imidazol-2-yl)methylene)bis(4-methoxy-2-(1,1-dimethylethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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