CID 53462478

Pteroside p

Structural Information

Molecular Formula

C₂₀H₂₈O₈

SMILES

CC1CC2=CC(=C(C(=C2C1=O)C)CCOC3C(C(C(C(O3)CO)O)O)O)CO

InChI

InChI=1S/C20H28O8/c1-9-5-11-6-12(7-21)13(10(2)15(11)16(9)23)3-4-27-20-19(26)18(25)17(24)14(8-22)28-20/h6,9,14,17-22,24-26H,3-5,7-8H2,1-2H3

InChIKey

MTMPFCKKJBWSKK-UHFFFAOYSA-N

Compound name

5-(hydroxymethyl)-2,7-dimethyl-6-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-2,3-dihydroinden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 396.1784 Da
Monoisotopic Mass: -0.3
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]+	397.185676	191.9
[M+Na]+	419.167618	197.8
[M-H]-	395.171124	193.8
[M+NH4]+	414.212223	202.0
[M+K]+	435.141558	194.9
[M+H-H2O]+	379.175660	186.5
[M+HCOO]-	441.176601	201.6
[M+CH3COO]-	455.192251	216.7
[M+Na-2H]-	417.153066	187.3
[M]+	396.17785142	193.2
[M]-	396.17894858	193.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.