PubChemLite - Asperuloside (C18H22O11)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

InChI

InChI=1S/C18H22O11/c1-6(20)25-4-7-2-9-12-8(16(24)27-9)5-26-17(11(7)12)29-18-15(23)14(22)13(21)10(3-19)28-18/h2,5,9-15,17-19,21-23H,3-4H2,1H3/t9-,10+,11+,12-,13+,14-,15+,17-,18-/m0/s1

InChIKey

IBIPGYWNOBGEMH-DILZHRMZSA-N

Compound name

[(4S,7S,8S,11S)-2-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undeca-1(10),5-dien-6-yl]methyl acetate

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]+	415.12348	188.1
[M+Na]+	437.10542	193.4
[M+NH4]+	432.15002	190.7
[M+K]+	453.07936	198.4
[M-H]-	413.10892	189.1
[M+Na-2H]-	435.09087	181.3
[M]+	414.11565	188.4
[M]-	414.11675	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.12348

188.1

[M+Na]+

437.10542

193.4

[M+NH4]+

432.15002

190.7

[M+K]+

453.07936

198.4

[M-H]-

413.10892

189.1

[M+Na-2H]-

435.09087

181.3

[M]+

414.11565

188.4

[M]-

414.11675

188.4

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

Asperuloside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe