PubChemLite - 111850-25-0 (C43H58O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1C(C)CC(C2=CC(=C(C=C2C)O)C3CCCCC3)C4=CC(=C(C=C4C)O)C5CCCCC5)C6CCCCC6)O

InChI

InChI=1S/C43H58O3/c1-27(34-24-37(41(44)21-28(34)2)31-14-8-5-9-15-31)20-40(35-25-38(42(45)22-29(35)3)32-16-10-6-11-17-32)36-26-39(43(46)23-30(36)4)33-18-12-7-13-19-33/h21-27,31-33,40,44-46H,5-20H2,1-4H3

InChIKey

PRMDDINQJXOMDC-UHFFFAOYSA-N

Compound name

4-[4,4-bis(5-cyclohexyl-4-hydroxy-2-methylphenyl)butan-2-yl]-2-cyclohexyl-5-methylphenol

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]+	623.44588	265.9
[M+Na]+	645.42782	278.2
[M+NH4]+	640.47242	272.4
[M+K]+	661.40176	267.8
[M-H]-	621.43132	277.4
[M+Na-2H]-	643.41327	272.0
[M]+	622.43805	270.9
[M]-	622.43915	270.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.44588

265.9

[M+Na]+

645.42782

278.2

[M+NH4]+

640.47242

272.4

[M+K]+

661.40176

267.8

[M-H]-

621.43132

277.4

[M+Na-2H]-

643.41327

272.0

[M]+

622.43805

270.9

[M]-

622.43915

270.9

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

111850-25-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe