CID 135017

Pterosin a

Structural Information

Molecular Formula

C₁₅H₂₀O₃

SMILES

CC1=CC2=C(C(=C1CCO)C)C(=O)[C@](C2)(C)CO

InChI

InChI=1S/C15H20O3/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,16-17H,4-5,7-8H2,1-3H3/t15-/m0/s1

InChIKey

BDZJLPDYMKPKGC-HNNXBMFYSA-N

Compound name

(2S)-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 52
Patents: 248.14125 Da
Monoisotopic Mass: 2.2
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]+	249.148526	155.5
[M+Na]+	271.130468	165.5
[M-H]-	247.133974	158.2
[M+NH4]+	266.175073	177.5
[M+K]+	287.104408	161.1
[M+H-H2O]+	231.138510	151.8
[M+HCOO]-	293.139451	174.9
[M+CH3COO]-	307.155101	192.8
[M+Na-2H]-	269.115916	157.5
[M]+	248.14070142	157.9
[M]-	248.14179858	157.9

Literature stripe

literature stripe

Patent stripe

patents stripe