PubChemLite - 55036-37-8 (C35H48O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C=C1C2CCCC2)C3CCCC3)O)CC4=C(C(=CC(=C4O)C5CCCC5)C6CCCC6)C

InChI

InChI=1S/C35H48O2/c1-22-28(24-11-3-4-12-24)19-32(26-15-7-8-16-26)34(36)30(22)21-31-23(2)29(25-13-5-6-14-25)20-33(35(31)37)27-17-9-10-18-27/h19-20,24-27,36-37H,3-18,21H2,1-2H3

InChIKey

KUAITNWUCYKODM-UHFFFAOYSA-N

Compound name

4,6-dicyclopentyl-2-[(3,5-dicyclopentyl-2-hydroxy-6-methylphenyl)methyl]-3-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]+	501.37270	226.2
[M+Na]+	523.35464	225.8
[M-H]-	499.35814	241.7
[M+NH4]+	518.39924	238.1
[M+K]+	539.32858	218.5
[M+H-H2O]+	483.36268	219.8
[M+HCOO]-	545.36362	237.9
[M+CH3COO]-	559.37927	231.9
[M+Na-2H]-	521.34009	207.8
[M]+	500.36487	217.2
[M]-	500.36597	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.37270

226.2

[M+Na]+

523.35464

225.8

[M-H]-

499.35814

241.7

[M+NH4]+

518.39924

238.1

[M+K]+

539.32858

218.5

[M+H-H2O]+

483.36268

219.8

[M+HCOO]-

545.36362

237.9

[M+CH3COO]-

559.37927

231.9

[M+Na-2H]-

521.34009

207.8

[M]+

500.36487

217.2

[M]-

500.36597

217.2

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

55036-37-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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