PubChemLite - Tingenone (C28H36O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4(C3=CC=C5C4=CC(=O)C(=C5C)O)C)C)C)(CC1=O)C

InChI

InChI=1S/C28H36O3/c1-16-13-23-25(3,15-21(16)30)9-11-27(5)22-8-7-18-17(2)24(31)20(29)14-19(18)26(22,4)10-12-28(23,27)6/h7-8,14,16,23,31H,9-13,15H2,1-6H3/t16-,23-,25+,26+,27-,28+/m1/s1

InChIKey

WSTYNZDAOAEEKG-GWJSGULQSA-N

Compound name

(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-7,8,9,11,12,12a,13,14-octahydropicene-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]+	421.27373	204.3
[M+Na]+	443.25567	216.5
[M+NH4]+	438.30027	218.9
[M+K]+	459.22961	200.4
[M-H]-	419.25917	208.1
[M+Na-2H]-	441.24112	209.4
[M]+	420.26590	207.9
[M]-	420.26700	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.27373

204.3

[M+Na]+

443.25567

216.5

[M+NH4]+

438.30027

218.9

[M+K]+

459.22961

200.4

[M-H]-

419.25917

208.1

[M+Na-2H]-

441.24112

209.4

[M]+

420.26590

207.9

[M]-

420.26700

207.9

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

Tingenone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe