Globularetin (C18H18O6)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C\C(=O)OC[C@@]23[C@@H]4[C@@H](C=CO[C@H]4O)[C@@H]([C@@H]2O3)O

InChI

InChI=1S/C18H18O6/c19-13(7-6-11-4-2-1-3-5-11)23-10-18-14-12(8-9-22-17(14)21)15(20)16(18)24-18/h1-9,12,14-17,20-21H,10H2/b7-6-/t12-,14-,15+,16+,17-,18-/m1/s1

InChIKey

SINRLKQKFUCMSF-NMJWJMFOSA-N

Compound name

[(1S,2S,4S,5S,6R,10R)-5,10-dihydroxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (Z)-3-phenylprop-2-enoate

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]+	331.117626	171.0
[M+Na]+	353.099568	179.9
[M-H]-	329.103074	178.6
[M+NH4]+	348.144173	181.9
[M+K]+	369.073508	177.7
[M+H-H2O]+	313.107610	165.9
[M+HCOO]-	375.108551	184.9
[M+CH3COO]-	389.124201	204.6
[M+Na-2H]-	351.085016	175.6
[M]+	330.10980142	176.7
[M]-	330.11089858	176.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.117626

171.0

[M+Na]+

353.099568

179.9

[M-H]-

329.103074

178.6

[M+NH4]+

348.144173

181.9

[M+K]+

369.073508

177.7

[M+H-H2O]+

313.107610

165.9

[M+HCOO]-

375.108551

184.9

[M+CH3COO]-

389.124201

204.6

[M+Na-2H]-

351.085016

175.6

[M]+

330.10980142

176.7

[M]-

330.11089858

176.7

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

Globularetin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe