PubChemLite - 8-hydroxy-4-methyl-1,5,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione (C35H52O5)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)C12C(=O)C3(C(=O)C(C1(O3)O)(CC(C2(C)CCC=C(C)C)CC=C(C)C)CC=C(C)C)CC=C(C)C

InChI

InChI=1S/C35H52O5/c1-22(2)13-12-18-31(11)27(15-14-23(3)4)21-32(19-16-24(5)6)29(37)33(20-17-25(7)8)30(38)34(31,28(36)26(9)10)35(32,39)40-33/h13-14,16-17,26-27,39H,12,15,18-21H2,1-11H3

InChIKey

IFUPNXPBDBNEAO-UHFFFAOYSA-N

Compound name

8-hydroxy-4-methyl-1,5,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-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	226.5
[M+Na]+	575.37072	230.0
[M-H]-	551.37422	225.8
[M+NH4]+	570.41532	245.4
[M+K]+	591.34466	225.1
[M+H-H2O]+	535.37876	228.1
[M+HCOO]-	597.37970	229.1
[M+CH3COO]-	611.39535	255.7
[M+Na-2H]-	573.35617	220.1
[M]+	552.38095	232.2
[M]-	552.38205	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.38878

226.5

[M+Na]+

575.37072

230.0

[M-H]-

551.37422

225.8

[M+NH4]+

570.41532

245.4

[M+K]+

591.34466

225.1

[M+H-H2O]+

535.37876

228.1

[M+HCOO]-

597.37970

229.1

[M+CH3COO]-

611.39535

255.7

[M+Na-2H]-

573.35617

220.1

[M]+

552.38095

232.2

[M]-

552.38205

232.2

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

8-hydroxy-4-methyl-1,5,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-3-(2-methylpropanoyl)-9-oxatricyclo[5.2.1.03,8]decane-2,10-dione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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