PubChemLite - Phyllamyricoside c (C27H32O11)

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=CC(=C(C=C4)O)OC

InChI

InChI=1S/C27H32O11/c1-12-16(10-28)26(38-27-25(33)24(32)23(31)21(11-29)37-27)15-9-20(36-4)19(35-3)8-14(15)22(12)13-5-6-17(30)18(7-13)34-2/h5-9,21,23-25,27-33H,10-11H2,1-4H3/t21-,23-,24+,25-,27+/m1/s1

InChIKey

MGFMYEVCYMGWRS-FOORKGQUSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[4-(4-hydroxy-3-methoxyphenyl)-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]+	533.20174	226.2
[M+Na]+	555.18368	231.3
[M-H]-	531.18718	230.4
[M+NH4]+	550.22828	227.6
[M+K]+	571.15762	231.5
[M+H-H2O]+	515.19172	215.9
[M+HCOO]-	577.19266	233.5
[M+CH3COO]-	591.20831	244.8
[M+Na-2H]-	553.16913	221.5
[M]+	532.19391	232.2
[M]-	532.19501	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.20174

226.2

[M+Na]+

555.18368

231.3

[M-H]-

531.18718

230.4

[M+NH4]+

550.22828

227.6

[M+K]+

571.15762

231.5

[M+H-H2O]+

515.19172

215.9

[M+HCOO]-

577.19266

233.5

[M+CH3COO]-

591.20831

244.8

[M+Na-2H]-

553.16913

221.5

[M]+

532.19391

232.2

[M]-

532.19501

232.2

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

Phyllamyricoside c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe