CID 14539953

Icariside b8

Structural Information

Molecular Formula

C₁₉H₃₂O₈

SMILES

CC1=C(C(CC(C1O)OC2C(C(C(C(O2)CO)O)O)O)(C)C)CCC(=O)C

InChI

InChI=1S/C19H32O8/c1-9(21)5-6-11-10(2)14(22)12(7-19(11,3)4)26-18-17(25)16(24)15(23)13(8-20)27-18/h12-18,20,22-25H,5-8H2,1-4H3

InChIKey

LYZQCLMNFAUXJA-UHFFFAOYSA-N

Compound name

4-[3-hydroxy-2,6,6-trimethyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexen-1-yl]butan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 388.20972 Da
Monoisotopic Mass: -1.3
XlogP (predicted)

Profile

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]+	389.216996	190.3
[M+Na]+	411.198938	194.7
[M-H]-	387.202444	190.7
[M+NH4]+	406.243543	199.8
[M+K]+	427.172878	193.8
[M+H-H2O]+	371.206980	185.2
[M+HCOO]-	433.207921	197.6
[M+CH3COO]-	447.223571	215.7
[M+Na-2H]-	409.184386	185.6
[M]+	388.20917142	189.9
[M]-	388.21026858	189.9

Literature stripe

literature stripe

Patent stripe

patents stripe