PubChemLite - Burttinone (C26H30O6)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C(=CC(=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O)O)/C=C/C(C)(C)O)OC)C

InChI

InChI=1S/C26H30O6/c1-15(2)6-7-16-10-18(11-17(25(16)31-5)8-9-26(3,4)30)22-14-21(29)24-20(28)12-19(27)13-23(24)32-22/h6,8-13,22,27-28,30H,7,14H2,1-5H3/b9-8+/t22-/m0/s1

InChIKey

BOBWTYODGOYWRC-UVIRAJKCSA-N

Compound name

(2S)-5,7-dihydroxy-2-[3-[(E)-3-hydroxy-3-methylbut-1-enyl]-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one

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]+	439.21150	207.7
[M+Na]+	461.19344	213.5
[M-H]-	437.19694	211.7
[M+NH4]+	456.23804	215.3
[M+K]+	477.16738	209.5
[M+H-H2O]+	421.20148	200.0
[M+HCOO]-	483.20242	218.1
[M+CH3COO]-	497.21807	229.2
[M+Na-2H]-	459.17889	205.7
[M]+	438.20367	210.0
[M]-	438.20477	210.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.21150

207.7

[M+Na]+

461.19344

213.5

[M-H]-

437.19694

211.7

[M+NH4]+

456.23804

215.3

[M+K]+

477.16738

209.5

[M+H-H2O]+

421.20148

200.0

[M+HCOO]-

483.20242

218.1

[M+CH3COO]-

497.21807

229.2

[M+Na-2H]-

459.17889

205.7

[M]+

438.20367

210.0

[M]-

438.20477

210.0

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

Burttinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe