PubChemLite - Licoagroside b (not validated) (C18H24O12)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C=CO1)OC2C(C(C(C(O2)COC(=O)CC(C)(CC(=O)O)O)O)O)O

InChI

InChI=1S/C18H24O12/c1-8-16(9(19)3-4-27-8)30-17-15(25)14(24)13(23)10(29-17)7-28-12(22)6-18(2,26)5-11(20)21/h3-4,10,13-15,17,23-26H,5-7H2,1-2H3,(H,20,21)

InChIKey

WCVUIHQUPRXYKT-UHFFFAOYSA-N

Compound name

3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-(2-methyl-4-oxopyran-3-yl)oxyoxan-2-yl]methoxy]pentanoic 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]+	433.13405	190.7
[M+Na]+	455.11599	194.0
[M-H]-	431.11949	192.0
[M+NH4]+	450.16059	193.8
[M+K]+	471.08993	196.7
[M+H-H2O]+	415.12403	183.3
[M+HCOO]-	477.12497	198.9
[M+CH3COO]-	491.14062	220.0
[M+Na-2H]-	453.10144	190.2
[M]+	432.12622	195.2
[M]-	432.12732	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.13405

190.7

[M+Na]+

455.11599

194.0

[M-H]-

431.11949

192.0

[M+NH4]+

450.16059

193.8

[M+K]+

471.08993

196.7

[M+H-H2O]+

415.12403

183.3

[M+HCOO]-

477.12497

198.9

[M+CH3COO]-

491.14062

220.0

[M+Na-2H]-

453.10144

190.2

[M]+

432.12622

195.2

[M]-

432.12732

195.2

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

Licoagroside b (not validated)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe