PubChemLite - Phyllamyricoside a (C27H30O11)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=CC(=C(C=C2C(=C1CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)OC)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C27H30O11/c1-12-16(9-28)26(38-27-25(32)24(31)23(30)21(10-29)37-27)15-8-19(34-3)18(33-2)7-14(15)22(12)13-4-5-17-20(6-13)36-11-35-17/h4-8,21,23-25,27-32H,9-11H2,1-3H3/t21-,23-,24+,25-,27+/m1/s1

InChIKey

GHWGICUIKKKMHY-FOORKGQUSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[4-(1,3-benzodioxol-5-yl)-2-(hydroxymethyl)-6,7-dimethoxy-3-methylnaphthalen-1-yl]oxy-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]+	531.18611	224.7
[M+Na]+	553.16805	230.1
[M-H]-	529.17155	232.6
[M+NH4]+	548.21265	226.8
[M+K]+	569.14199	231.7
[M+H-H2O]+	513.17609	216.6
[M+HCOO]-	575.17703	230.8
[M+CH3COO]-	589.19268	244.5
[M+Na-2H]-	551.15350	221.8
[M]+	530.17828	231.8
[M]-	530.17938	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.18611

224.7

[M+Na]+

553.16805

230.1

[M-H]-

529.17155

232.6

[M+NH4]+

548.21265

226.8

[M+K]+

569.14199

231.7

[M+H-H2O]+

513.17609

216.6

[M+HCOO]-

575.17703

230.8

[M+CH3COO]-

589.19268

244.5

[M+Na-2H]-

551.15350

221.8

[M]+

530.17828

231.8

[M]-

530.17938

231.8

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

Phyllamyricoside a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe