PubChemLite - Licoricidin triacetate (C32H38O8)

Structural Information

Molecular Formula

SMILES

CC(=CCC1=C(C=CC(=C1OC(=O)C)[C@H]2CC3=C(C(=C(C=C3OC2)OC(=O)C)CC=C(C)C)OC)OC(=O)C)C

InChI

InChI=1S/C32H38O8/c1-18(2)9-11-25-28(38-20(5)33)14-13-24(32(25)40-22(7)35)23-15-27-29(37-17-23)16-30(39-21(6)34)26(31(27)36-8)12-10-19(3)4/h9-10,13-14,16,23H,11-12,15,17H2,1-8H3/t23-/m0/s1

InChIKey

MKXZLCSUAVIDBW-QHCPKHFHSA-N

Compound name

[3-acetyloxy-4-[(3R)-7-acetyloxy-5-methoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]-2-(3-methylbut-2-enyl)phenyl] acetate

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]+	551.26393	233.1
[M+Na]+	573.24587	236.3
[M-H]-	549.24937	240.0
[M+NH4]+	568.29047	237.4
[M+K]+	589.21981	235.8
[M+H-H2O]+	533.25391	223.6
[M+HCOO]-	595.25485	244.4
[M+CH3COO]-	609.27050	257.2
[M+Na-2H]-	571.23132	224.5
[M]+	550.25610	242.1
[M]-	550.25720	242.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.26393

233.1

[M+Na]+

573.24587

236.3

[M-H]-

549.24937

240.0

[M+NH4]+

568.29047

237.4

[M+K]+

589.21981

235.8

[M+H-H2O]+

533.25391

223.6

[M+HCOO]-

595.25485

244.4

[M+CH3COO]-

609.27050

257.2

[M+Na-2H]-

571.23132

224.5

[M]+

550.25610

242.1

[M]-

550.25720

242.1

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

Licoricidin triacetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe