PubChemLite - Albiflorin (C23H28O11)

Structural Information

Molecular Formula

SMILES

C[C@]12C[C@H]([C@@H]3C[C@]1([C@@]3(C(=O)O2)COC(=O)C4=CC=CC=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O

InChI

InChI=1S/C23H28O11/c1-21-8-13(25)12-7-23(21,33-19-17(28)16(27)15(26)14(9-24)32-19)22(12,20(30)34-21)10-31-18(29)11-5-3-2-4-6-11/h2-6,12-17,19,24-28H,7-10H2,1H3/t12-,13+,14+,15+,16-,17+,19-,21-,22-,23-/m0/s1

InChIKey

QQUHMASGPODSIW-ICECTASOSA-N

Compound name

[(1R,3R,4R,6S,9S)-4-hydroxy-6-methyl-8-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-oxatricyclo[4.3.0.03,9]nonan-9-yl]methyl benzoate

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]+	481.17043	209.1
[M+Na]+	503.15237	209.8
[M-H]-	479.15587	210.1
[M+NH4]+	498.19697	215.4
[M+K]+	519.12631	214.4
[M+H-H2O]+	463.16041	199.5
[M+HCOO]-	525.16135	207.4
[M+CH3COO]-	539.17700	233.7
[M+Na-2H]-	501.13782	212.6
[M]+	480.16260	222.9
[M]-	480.16370	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.17043

209.1

[M+Na]+

503.15237

209.8

[M-H]-

479.15587

210.1

[M+NH4]+

498.19697

215.4

[M+K]+

519.12631

214.4

[M+H-H2O]+

463.16041

199.5

[M+HCOO]-

525.16135

207.4

[M+CH3COO]-

539.17700

233.7

[M+Na-2H]-

501.13782

212.6

[M]+

480.16260

222.9

[M]-

480.16370

222.9

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

Albiflorin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe