PubChemLite - Lamioside (C18H28O11)

Structural Information

Molecular Formula

SMILES

CC1=CO[C@H]([C@H]2[C@@]1([C@@H](C[C@]2(C)OC(=O)C)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C18H28O11/c1-7-6-26-16(28-15-13(24)12(23)11(22)9(5-19)27-15)14-17(3,29-8(2)20)4-10(21)18(7,14)25/h6,9-16,19,21-25H,4-5H2,1-3H3/t9-,10-,11-,12+,13-,14-,15+,16+,17+,18-/m1/s1

InChIKey

KPUSIQDGYABESP-CJHMEAONSA-N

Compound name

[(1S,4aR,5R,7S,7aS)-4a,5-dihydroxy-4,7-dimethyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] 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]+	421.17043	190.0
[M+Na]+	443.15237	194.8
[M-H]-	419.15587	190.9
[M+NH4]+	438.19697	200.5
[M+K]+	459.12631	196.3
[M+H-H2O]+	403.16041	187.3
[M+HCOO]-	465.16135	194.4
[M+CH3COO]-	479.17700	216.5
[M+Na-2H]-	441.13782	189.5
[M]+	420.16260	191.7
[M]-	420.16370	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.17043

190.0

[M+Na]+

443.15237

194.8

[M-H]-

419.15587

190.9

[M+NH4]+

438.19697

200.5

[M+K]+

459.12631

196.3

[M+H-H2O]+

403.16041

187.3

[M+HCOO]-

465.16135

194.4

[M+CH3COO]-

479.17700

216.5

[M+Na-2H]-

441.13782

189.5

[M]+

420.16260

191.7

[M]-

420.16370

191.7

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

Lamioside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe