PubChemLite - (+)-isoxanthochymol (C38H50O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1CC23CC(C(OC2=C(C(=O)C(C3=O)(C1(C)C)CC=C(C)C)C(=O)C4=CC(=C(C=C4)O)O)(C)C)CC=C(C)C)C

InChI

InChI=1S/C38H50O6/c1-22(2)11-14-26-20-37-21-27(15-12-23(3)4)36(9,10)44-33(37)30(31(41)25-13-16-28(39)29(40)19-25)32(42)38(34(37)43,35(26,7)8)18-17-24(5)6/h11-13,16-17,19,26-27,39-40H,14-15,18,20-21H2,1-10H3

InChIKey

KXTNVBQRLRYVCO-UHFFFAOYSA-N

Compound name

7-(3,4-dihydroxybenzoyl)-4,4,10,10-tetramethyl-3,9,11-tris(3-methylbut-2-enyl)-5-oxatricyclo[7.3.1.01,6]tridec-6-ene-8,13-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]+	603.36798	237.2
[M+Na]+	625.34992	241.2
[M-H]-	601.35342	240.1
[M+NH4]+	620.39452	247.6
[M+K]+	641.32386	238.0
[M+H-H2O]+	585.35796	231.3
[M+HCOO]-	647.35890	237.6
[M+CH3COO]-	661.37455	267.0
[M+Na-2H]-	623.33537	231.1
[M]+	602.36015	239.7
[M]-	602.36125	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.36798

237.2

[M+Na]+

625.34992

241.2

[M-H]-

601.35342

240.1

[M+NH4]+

620.39452

247.6

[M+K]+

641.32386

238.0

[M+H-H2O]+

585.35796

231.3

[M+HCOO]-

647.35890

237.6

[M+CH3COO]-

661.37455

267.0

[M+Na-2H]-

623.33537

231.1

[M]+

602.36015

239.7

[M]-

602.36125

239.7

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

(+)-isoxanthochymol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe