PubChemLite - Lappaol h (C40H46O14)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)C(CO)C(C2=CC(=C(C=C2)O)OC)O)CC3COC(=O)C3CC4=CC(=C(C(=C4)OC)O)C(CO)C(C5=CC(=C(C=C5)O)OC)O

InChI

InChI=1S/C40H46O14/c1-50-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-20(13-34(52-3)38(26)47)9-24-19-54-40(49)25(24)10-21-12-27(39(48)35(14-21)53-4)29(18-42)37(46)23-6-8-31(44)33(16-23)51-2/h5-8,11-16,24-25,28-29,36-37,41-48H,9-10,17-19H2,1-4H3

InChIKey

ZBAWFXNLUOUBMU-UHFFFAOYSA-N

Compound name

3,4-bis[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]oxolan-2-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]+	751.29604	264.3
[M+Na]+	773.27798	272.5
[M-H]-	749.28148	267.6
[M+NH4]+	768.32258	268.7
[M+K]+	789.25192	264.3
[M+H-H2O]+	733.28602	248.4
[M+HCOO]-	795.28696	269.8
[M+CH3COO]-	809.30261	273.0
[M+Na-2H]-	771.26343	286.2
[M]+	750.28821	288.2
[M]-	750.28931	288.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.29604

264.3

[M+Na]+

773.27798

272.5

[M-H]-

749.28148

267.6

[M+NH4]+

768.32258

268.7

[M+K]+

789.25192

264.3

[M+H-H2O]+

733.28602

248.4

[M+HCOO]-

795.28696

269.8

[M+CH3COO]-

809.30261

273.0

[M+Na-2H]-

771.26343

286.2

[M]+

750.28821

288.2

[M]-

750.28931

288.2

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

Lappaol h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe