PubChemLite - Garcinol (C38H50O6)

Structural Information

Molecular Formula

SMILES

CC(=CC[C@@H]1C[C@@]2(C(=O)/C(=C(/C3=CC(=C(C=C3)O)O)\O)/C(=O)[C@@](C2=O)(C1(C)C)CC=C(C)C)C[C@H](CC=C(C)C)C(=C)C)C

InChI

InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3/b32-31+/t27-,28+,37+,38-/m0/s1

InChIKey

DTTONLKLWRTCAB-UDFURZHRSA-N

Compound name

(1S,3E,5R,7R)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2S)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione

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	241.4
[M+Na]+	625.34992	246.1
[M+NH4]+	620.39452	245.7
[M+K]+	641.32386	237.2
[M-H]-	601.35342	238.2
[M+Na-2H]-	623.33537	240.2
[M]+	602.36015	240.9
[M]-	602.36125	240.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.36798

241.4

[M+Na]+

625.34992

246.1

[M+NH4]+

620.39452

245.7

[M+K]+

641.32386

237.2

[M-H]-

601.35342

238.2

[M+Na-2H]-

623.33537

240.2

[M]+

602.36015

240.9

[M]-

602.36125

240.9

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

Garcinol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe