PubChemLite - Pallidol 3-glucoside (C34H32O11)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2C3C(C(C4=C3C=C(C=C4O)O)C5=CC=C(C=C5)O)C6=C2C(=CC(=C6)OC7C(C(C(C(O7)CO)O)O)O)O)O

InChI

InChI=1S/C34H32O11/c35-13-24-31(41)32(42)33(43)34(45-24)44-19-11-21-28(23(40)12-19)26(15-3-7-17(37)8-4-15)29-20-9-18(38)10-22(39)27(20)25(30(21)29)14-1-5-16(36)6-2-14/h1-12,24-26,29-43H,13H2

InChIKey

LVYZAJNLNYSPIX-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-6-[[1,6,8-trihydroxy-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]inden-3-yl]oxy]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]+	617.20174	243.5
[M+Na]+	639.18368	252.5
[M-H]-	615.18718	243.1
[M+NH4]+	634.22828	247.5
[M+K]+	655.15762	253.1
[M+H-H2O]+	599.19172	230.7
[M+HCOO]-	661.19266	249.1
[M+CH3COO]-	675.20831	252.7
[M+Na-2H]-	637.16913	257.4
[M]+	616.19391	260.1
[M]-	616.19501	260.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.20174

243.5

[M+Na]+

639.18368

252.5

[M-H]-

615.18718

243.1

[M+NH4]+

634.22828

247.5

[M+K]+

655.15762

253.1

[M+H-H2O]+

599.19172

230.7

[M+HCOO]-

661.19266

249.1

[M+CH3COO]-

675.20831

252.7

[M+Na-2H]-

637.16913

257.4

[M]+

616.19391

260.1

[M]-

616.19501

260.1

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

Pallidol 3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe