PubChemLite - Epicalyxin k (C35H34O8)

Structural Information

Molecular Formula

SMILES

COC1=C2C(=O)CC(OC2=C(C(=C1)O)[C@@H]3C[C@@H](O[C@@H](C3)C4=CC=C(C=C4)O)CCC5=CC=C(C=C5)O)C6=CC=C(C=C6)O

InChI

InChI=1S/C35H34O8/c1-41-32-19-28(39)33(35-34(32)29(40)18-31(43-35)22-7-13-26(38)14-8-22)23-16-27(15-4-20-2-9-24(36)10-3-20)42-30(17-23)21-5-11-25(37)12-6-21/h2-3,5-14,19,23,27,30-31,36-39H,4,15-18H2,1H3/t23-,27+,30+,31?/m1/s1

InChIKey

JHPJOKVLYIDVMB-DXOCUVQASA-N

Compound name

7-hydroxy-2-(4-hydroxyphenyl)-8-[(2S,4R,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl]-5-methoxy-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]+	583.23262	244.6
[M+Na]+	605.21456	247.3
[M-H]-	581.21806	256.1
[M+NH4]+	600.25916	242.1
[M+K]+	621.18850	245.0
[M+H-H2O]+	565.22260	230.7
[M+HCOO]-	627.22354	250.4
[M+CH3COO]-	641.23919	248.1
[M+Na-2H]-	603.20001	239.5
[M]+	582.22479	242.7
[M]-	582.22589	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.23262

244.6

[M+Na]+

605.21456

247.3

[M-H]-

581.21806

256.1

[M+NH4]+

600.25916

242.1

[M+K]+

621.18850

245.0

[M+H-H2O]+

565.22260

230.7

[M+HCOO]-

627.22354

250.4

[M+CH3COO]-

641.23919

248.1

[M+Na-2H]-

603.20001

239.5

[M]+

582.22479

242.7

[M]-

582.22589

242.7

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

Epicalyxin k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe