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	258.9
[M+Na]+	645.42782	253.6
[M-H]-	621.43132	268.5
[M+NH4]+	640.47242	256.3
[M+K]+	661.40176	246.2
[M+H-H2O]+	605.43586	244.7
[M+HCOO]-	667.43680	258.5
[M+CH3COO]-	681.45245	258.0
[M+Na-2H]-	643.41327	242.8
[M]+	622.43805	244.9
[M]-	622.43915	244.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

623.44588

258.9

[M+Na]+

645.42782

253.6

[M-H]-

621.43132

268.5

[M+NH4]+

640.47242

256.3

[M+K]+

661.40176

246.2

[M+H-H2O]+

605.43586

244.7

[M+HCOO]-

667.43680

258.5

[M+CH3COO]-

681.45245

258.0

[M+Na-2H]-

643.41327

242.8

[M]+

622.43805

244.9

[M]-

622.43915

244.9

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

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