PubChemLite - Calyxin a (C35H34O8)

Structural Information

Molecular Formula

SMILES

COC1=C(C(=C(C(=C1)O)[C@H](C[C@H](CCC2=CC=C(C=C2)O)O)/C=C/C3=CC=C(C=C3)O)O)C(=O)/C=C/C4=CC=C(C=C4)O

InChI

InChI=1S/C35H34O8/c1-43-32-21-31(41)33(35(42)34(32)30(40)19-10-24-7-16-28(38)17-8-24)25(11-2-22-3-12-26(36)13-4-22)20-29(39)18-9-23-5-14-27(37)15-6-23/h2-8,10-17,19,21,25,29,36-39,41-42H,9,18,20H2,1H3/b11-2+,19-10+/t25-,29-/m0/s1

InChIKey

QFJRXXRSLNGSSQ-UCLDVTQQSA-N

Compound name

(E)-1-[2,4-dihydroxy-3-[(E,3R,5S)-5-hydroxy-1,7-bis(4-hydroxyphenyl)hept-1-en-3-yl]-6-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-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	241.4
[M+Na]+	605.21456	242.2
[M-H]-	581.21806	245.4
[M+NH4]+	600.25916	239.3
[M+K]+	621.18850	236.7
[M+H-H2O]+	565.22260	229.8
[M+HCOO]-	627.22354	250.2
[M+CH3COO]-	641.23919	249.0
[M+Na-2H]-	603.20001	233.3
[M]+	582.22479	241.1
[M]-	582.22589	241.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.23262

241.4

[M+Na]+

605.21456

242.2

[M-H]-

581.21806

245.4

[M+NH4]+

600.25916

239.3

[M+K]+

621.18850

236.7

[M+H-H2O]+

565.22260

229.8

[M+HCOO]-

627.22354

250.2

[M+CH3COO]-

641.23919

249.0

[M+Na-2H]-

603.20001

233.3

[M]+

582.22479

241.1

[M]-

582.22589

241.1

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

Calyxin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe