PubChemLite - Orientaloside (C25H32O13)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=CC=C2)OC3C(C(C(C(O3)CO)O)OC4C(C(C(C(O4)CO)O)O)O)O)C(=C1C(=O)C)O

InChI

InChI=1S/C25H32O13/c1-9-6-11-4-3-5-12(16(11)19(31)15(9)10(2)28)35-25-22(34)23(18(30)14(8-27)37-25)38-24-21(33)20(32)17(29)13(7-26)36-24/h3-6,13-14,17-18,20-27,29-34H,7-8H2,1-2H3

InChIKey

PFGAJVHSRWCMOQ-UHFFFAOYSA-N

Compound name

1-[8-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-hydroxy-3-methylnaphthalen-2-yl]ethanone

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]+	541.19155	224.7
[M+Na]+	563.17349	227.9
[M-H]-	539.17699	219.7
[M+NH4]+	558.21809	225.5
[M+K]+	579.14743	223.3
[M+H-H2O]+	523.18153	214.9
[M+HCOO]-	585.18247	227.7
[M+CH3COO]-	599.19812	244.8
[M+Na-2H]-	561.15894	247.6
[M]+	540.18372	231.9
[M]-	540.18482	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.19155

224.7

[M+Na]+

563.17349

227.9

[M-H]-

539.17699

219.7

[M+NH4]+

558.21809

225.5

[M+K]+

579.14743

223.3

[M+H-H2O]+

523.18153

214.9

[M+HCOO]-

585.18247

227.7

[M+CH3COO]-

599.19812

244.8

[M+Na-2H]-

561.15894

247.6

[M]+

540.18372

231.9

[M]-

540.18482

231.9

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

Orientaloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe