PubChemLite - 5-hydroxy-11-[5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-2,2,4,10-tetramethyl-8,12-dioxatricyclo[7.3.1.01,6]tridec-5-en-7-one (C27H38O6)

Structural Information

Molecular Formula

SMILES

CC1CC(C23CC(C(C(O2)C(C)CCC(C4=CC(=CC=C4)O)OC)C)OC(=O)C3=C1O)(C)C

InChI

InChI=1S/C27H38O6/c1-15(10-11-20(31-6)18-8-7-9-19(28)12-18)24-17(3)21-14-27(33-24)22(25(30)32-21)23(29)16(2)13-26(27,4)5/h7-9,12,15-17,20-21,24,28-29H,10-11,13-14H2,1-6H3

InChIKey

AXOGDPFMSLPSGB-UHFFFAOYSA-N

Compound name

5-hydroxy-11-[5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-2,2,4,10-tetramethyl-8,12-dioxatricyclo[7.3.1.01,6]tridec-5-en-7-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]+	459.27413	213.3
[M+Na]+	481.25607	217.4
[M-H]-	457.25957	218.1
[M+NH4]+	476.30067	224.2
[M+K]+	497.23001	216.9
[M+H-H2O]+	441.26411	205.3
[M+HCOO]-	503.26505	217.7
[M+CH3COO]-	517.28070	237.3
[M+Na-2H]-	479.24152	211.8
[M]+	458.26630	215.6
[M]-	458.26740	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.27413

213.3

[M+Na]+

481.25607

217.4

[M-H]-

457.25957

218.1

[M+NH4]+

476.30067

224.2

[M+K]+

497.23001

216.9

[M+H-H2O]+

441.26411

205.3

[M+HCOO]-

503.26505

217.7

[M+CH3COO]-

517.28070

237.3

[M+Na-2H]-

479.24152

211.8

[M]+

458.26630

215.6

[M]-

458.26740

215.6

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

5-hydroxy-11-[5-(3-hydroxyphenyl)-5-methoxypentan-2-yl]-2,2,4,10-tetramethyl-8,12-dioxatricyclo[7.3.1.01,6]tridec-5-en-7-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe