PubChemLite - Liriodendrin (C34H46O18)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C3C4COC(C4CO3)C5=CC(=C(C(=C5)OC)OC6C(C(C(C(O6)CO)O)O)O)OC

InChI

InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3

InChIKey

FFDULTAFAQRACT-UHFFFAOYSA-N

Compound name

2-[4-[6-[3,5-dimethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	743.27571	265.3
[M+Na]+	765.25765	266.2
[M+NH4]+	760.30225	265.1
[M+K]+	781.23159	271.4
[M-H]-	741.26115	259.0
[M+Na-2H]-	763.24310	278.5
[M]+	742.26788	263.5
[M]-	742.26898	263.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

743.27571

265.3

[M+Na]+

765.25765

266.2

[M+NH4]+

760.30225

265.1

[M+K]+

781.23159

271.4

[M-H]-

741.26115

259.0

[M+Na-2H]-

763.24310

278.5

[M]+

742.26788

263.5

[M]-

742.26898

263.5

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

Liriodendrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe