PubChemLite - Nsc705594 (C36H50O3)

Structural Information

Molecular Formula

SMILES

CC(C1=CC(=CC(=C1O)C(C)(C)C)/C=C/2\C(=O)/C(=C\C3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C)/CCC2)(C)C

InChI

InChI=1S/C36H50O3/c1-33(2,3)26-18-22(19-27(31(26)38)34(4,5)6)16-24-14-13-15-25(30(24)37)17-23-20-28(35(7,8)9)32(39)29(21-23)36(10,11)12/h16-21,38-39H,13-15H2,1-12H3/b24-16-,25-17-

InChIKey

QBTOTMZJNYTZFE-YFJQDTPYSA-N

Compound name

(2Z,6Z)-2,6-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexan-1-one

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]+	531.38328	230.1
[M+Na]+	553.36522	233.8
[M-H]-	529.36872	236.4
[M+NH4]+	548.40982	235.8
[M+K]+	569.33916	228.2
[M+H-H2O]+	513.37326	222.9
[M+HCOO]-	575.37420	235.7
[M+CH3COO]-	589.38985	251.3
[M+Na-2H]-	551.35067	226.3
[M]+	530.37545	229.3
[M]-	530.37655	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.38328

230.1

[M+Na]+

553.36522

233.8

[M-H]-

529.36872

236.4

[M+NH4]+

548.40982

235.8

[M+K]+

569.33916

228.2

[M+H-H2O]+

513.37326

222.9

[M+HCOO]-

575.37420

235.7

[M+CH3COO]-

589.38985

251.3

[M+Na-2H]-

551.35067

226.3

[M]+

530.37545

229.3

[M]-

530.37655

229.3

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

Nsc705594

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe