PubChemLite - Osmanthuside h (C19H28O11)

Structural Information

Molecular Formula

SMILES

C1[C@@]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC=C(C=C3)O)O)O)O)O)(CO)O

InChI

InChI=1S/C19H28O11/c20-8-19(26)9-29-18(16(19)25)28-7-12-13(22)14(23)15(24)17(30-12)27-6-5-10-1-3-11(21)4-2-10/h1-4,12-18,20-26H,5-9H2/t12-,13-,14+,15-,16+,17-,18-,19-/m1/s1

InChIKey

IVRQZYXJBVMHCW-OTCFHACESA-N

Compound name

(2R,3S,4S,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(4-hydroxyphenyl)ethoxy]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]+	433.17043	194.5
[M+Na]+	455.15237	197.1
[M-H]-	431.15587	196.2
[M+NH4]+	450.19697	200.2
[M+K]+	471.12631	197.4
[M+H-H2O]+	415.16041	188.5
[M+HCOO]-	477.16135	201.2
[M+CH3COO]-	491.17700	214.3
[M+Na-2H]-	453.13782	192.7
[M]+	432.16260	194.8
[M]-	432.16370	194.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.17043

194.5

[M+Na]+

455.15237

197.1

[M-H]-

431.15587

196.2

[M+NH4]+

450.19697

200.2

[M+K]+

471.12631

197.4

[M+H-H2O]+

415.16041

188.5

[M+HCOO]-

477.16135

201.2

[M+CH3COO]-

491.17700

214.3

[M+Na-2H]-

453.13782

192.7

[M]+

432.16260

194.8

[M]-

432.16370

194.8

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

Osmanthuside h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe