PubChemLite - Kurarinone (C26H30O6)

Structural Information

Molecular Formula

SMILES

CC(=CC[C@H](CC1=C2C(=C(C=C1O)OC)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C

InChI

InChI=1S/C26H30O6/c1-14(2)6-7-16(15(3)4)10-19-21(29)12-24(31-5)25-22(30)13-23(32-26(19)25)18-9-8-17(27)11-20(18)28/h6,8-9,11-12,16,23,27-29H,3,7,10,13H2,1-2,4-5H3/t16-,23+/m1/s1

InChIKey

LTTQKYMNTNISSZ-MWTRTKDXSA-N

Compound name

(2S)-2-(2,4-dihydroxyphenyl)-7-hydroxy-5-methoxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]-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	207.1
[M+Na]+	461.19344	211.9
[M-H]-	437.19694	210.9
[M+NH4]+	456.23804	214.3
[M+K]+	477.16738	208.4
[M+H-H2O]+	421.20148	199.1
[M+HCOO]-	483.20242	217.1
[M+CH3COO]-	497.21807	231.3
[M+Na-2H]-	459.17889	201.5
[M]+	438.20367	208.8
[M]-	438.20477	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.21150

207.1

[M+Na]+

461.19344

211.9

[M-H]-

437.19694

210.9

[M+NH4]+

456.23804

214.3

[M+K]+

477.16738

208.4

[M+H-H2O]+

421.20148

199.1

[M+HCOO]-

483.20242

217.1

[M+CH3COO]-

497.21807

231.3

[M+Na-2H]-

459.17889

201.5

[M]+

438.20367

208.8

[M]-

438.20477

208.8

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

Kurarinone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe