PubChemLite - Lucidin primeveroside (C26H28O14)

Structural Information

Molecular Formula

SMILES

C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)C(=O)C5=CC=CC=C5C4=O)O)CO)O)O)O)O)O)O

InChI

InChI=1S/C26H28O14/c27-6-12-14(5-11-16(19(12)31)18(30)10-4-2-1-3-9(10)17(11)29)39-26-24(36)22(34)21(33)15(40-26)8-38-25-23(35)20(32)13(28)7-37-25/h1-5,13,15,20-28,31-36H,6-8H2/t13-,15-,20+,21-,22+,23-,24-,25+,26-/m1/s1

InChIKey

NVKNRXOMCYTFJF-WFLOGZPDSA-N

Compound name

1-hydroxy-2-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyanthracene-9,10-dione

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]+	565.15518	228.0
[M+Na]+	587.13712	228.6
[M+NH4]+	582.18172	227.7
[M+K]+	603.11106	233.7
[M-H]-	563.14062	221.2
[M+Na-2H]-	585.12257	245.5
[M]+	564.14735	225.6
[M]-	564.14845	225.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.15518

228.0

[M+Na]+

587.13712

228.6

[M+NH4]+

582.18172

227.7

[M+K]+

603.11106

233.7

[M-H]-

563.14062

221.2

[M+Na-2H]-

585.12257

245.5

[M]+

564.14735

225.6

[M]-

564.14845

225.6

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

Lucidin primeveroside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe