CID 131751569

Valepotriatum

Structural Information

Molecular Formula

C₁₀H₁₂O₅

SMILES

C1C2(O1)C(C=C3C2C(OC=C3CO)O)O

InChI

InChI=1S/C10H12O5/c11-2-5-3-14-9(13)8-6(5)1-7(12)10(8)4-15-10/h1,3,7-9,11-13H,2,4H2

InChIKey

OHFUJVGMWXATSG-UHFFFAOYSA-N

Compound name

4-(hydroxymethyl)spiro[6,7a-dihydro-1H-cyclopenta[c]pyran-7,2'-oxirane]-1,6-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 212.06847 Da
Monoisotopic Mass: -2.5
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]+	213.075746	139.4
[M+Na]+	235.057688	150.5
[M-H]-	211.061194	145.1
[M+NH4]+	230.102293	154.4
[M+K]+	251.031628	149.1
[M+H-H2O]+	195.065730	136.0
[M+HCOO]-	257.066671	155.2
[M+CH3COO]-	271.082321	181.3
[M+Na-2H]-	233.043136	146.9
[M]+	212.06792142	143.5
[M]-	212.06901858	143.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.