CID 53240366

Wutaipyranol a

Structural Information

Molecular Formula

C₁₄H₁₆O₃

SMILES

CC1([C@@H](CC2=C(O1)C=CC(=C2)/C=C/C=O)O)C

InChI

InChI=1S/C14H16O3/c1-14(2)13(16)9-11-8-10(4-3-7-15)5-6-12(11)17-14/h3-8,13,16H,9H2,1-2H3/b4-3+/t13-/m1/s1

InChIKey

XYAOFSKUVJLWLJ-ITDFMYJTSA-N

Compound name

(E)-3-[(3R)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]prop-2-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 232.10994 Da
Monoisotopic Mass: 1.8
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]+	233.11722	150.2
[M+Na]+	255.09916	159.0
[M-H]-	231.10266	154.3
[M+NH4]+	250.14376	169.8
[M+K]+	271.07310	156.3
[M+H-H2O]+	215.10720	145.0
[M+HCOO]-	277.10814	168.8
[M+CH3COO]-	291.12379	188.8
[M+Na-2H]-	253.08461	156.7
[M]+	232.10939	151.1
[M]-	232.11049	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe