CID 53462519

(s)-pterosin p

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

CC1CC2=CC(=C(C(=C2C1=O)C)CCO)CO

InChI

InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)12(3-4-15)9(2)13(10)14(8)17/h6,8,15-16H,3-5,7H2,1-2H3

InChIKey

QDZJDGJEGHSXFF-UHFFFAOYSA-N

Compound name

6-(2-hydroxyethyl)-5-(hydroxymethyl)-2,7-dimethyl-2,3-dihydroinden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 234.1256 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]+	235.132876	152.3
[M+Na]+	257.114818	161.8
[M-H]-	233.118324	154.9
[M+NH4]+	252.159423	172.8
[M+K]+	273.088758	157.5
[M+H-H2O]+	217.122860	147.9
[M+HCOO]-	279.123801	172.1
[M+CH3COO]-	293.139451	190.3
[M+Na-2H]-	255.100266	153.5
[M]+	234.12505142	154.0
[M]-	234.12614858	154.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.