PubChemLite - Litchioside c (C19H34O9)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@]1(CC(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CCCCCCCCO

InChI

InChI=1S/C19H34O9/c20-8-6-4-2-1-3-5-7-12-9-19(12,10-14(22)23)28-18-17(26)16(25)15(24)13(11-21)27-18/h12-13,15-18,20-21,24-26H,1-11H2,(H,22,23)/t12-,13+,15+,16-,17+,18-,19-/m0/s1

InChIKey

KZBDSSNNSZQJRW-VLWVFBAFSA-N

Compound name

2-[(1S,2S)-2-(8-hydroxyoctyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopropyl]acetic acid

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]+	407.22756	186.8
[M+Na]+	429.20950	190.6
[M-H]-	405.21300	186.0
[M+NH4]+	424.25410	190.2
[M+K]+	445.18344	187.5
[M+H-H2O]+	389.21754	182.0
[M+HCOO]-	451.21848	194.5
[M+CH3COO]-	465.23413	215.0
[M+Na-2H]-	427.19495	184.7
[M]+	406.21973	192.2
[M]-	406.22083	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.22756

186.8

[M+Na]+

429.20950

190.6

[M-H]-

405.21300

186.0

[M+NH4]+

424.25410

190.2

[M+K]+

445.18344

187.5

[M+H-H2O]+

389.21754

182.0

[M+HCOO]-

451.21848

194.5

[M+CH3COO]-

465.23413

215.0

[M+Na-2H]-

427.19495

184.7

[M]+

406.21973

192.2

[M]-

406.22083

192.2

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

Litchioside c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe