PubChemLite - 6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione (C35H52O5)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)C12C3=C(C(=O)C(C1=O)(CC(C2(CCC(O3)C(C)(C)O)C)CC=C(C)C)CC=C(C)C)CC=C(C)C

InChI

InChI=1S/C35H52O5/c1-21(2)12-14-25-20-34(19-16-23(5)6)29(37)26(15-13-22(3)4)30-35(31(34)38,28(36)24(7)8)33(25,11)18-17-27(40-30)32(9,10)39/h12-13,16,24-25,27,39H,14-15,17-20H2,1-11H3

InChIKey

SUFKQAGGNFAGTD-UHFFFAOYSA-N

Compound name

6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione

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]+	553.38878	224.5
[M+Na]+	575.37072	225.6
[M-H]-	551.37422	225.1
[M+NH4]+	570.41532	235.7
[M+K]+	591.34466	225.6
[M+H-H2O]+	535.37876	222.2
[M+HCOO]-	597.37970	224.2
[M+CH3COO]-	611.39535	257.4
[M+Na-2H]-	573.35617	219.9
[M]+	552.38095	224.7
[M]-	552.38205	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.38878

224.5

[M+Na]+

575.37072

225.6

[M-H]-

551.37422

225.1

[M+NH4]+

570.41532

235.7

[M+K]+

591.34466

225.6

[M+H-H2O]+

535.37876

222.2

[M+HCOO]-

597.37970

224.2

[M+CH3COO]-

611.39535

257.4

[M+Na-2H]-

573.35617

219.9

[M]+

552.38095

224.7

[M]-

552.38205

224.7

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

6-(2-hydroxypropan-2-yl)-9-methyl-1,3,13-tris(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-5-oxatricyclo[7.2.2.04,10]tridec-3-ene-2,11-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe