CID 5320784

Pterosin e

Structural Information

Molecular Formula

C₁₄H₁₆O₃

SMILES

CC1CC2=C(C1=O)C(=C(C(=C2)C)CC(=O)O)C

InChI

InChI=1S/C14H16O3/c1-7-4-10-5-8(2)14(17)13(10)9(3)11(7)6-12(15)16/h4,8H,5-6H2,1-3H3,(H,15,16)

InChIKey

UYEZJDNVWNIIKS-UHFFFAOYSA-N

Compound name

2-(2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 232.10994 Da
Monoisotopic Mass: 2.4
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	150.1
[M+Na]+	255.09916	160.0
[M-H]-	231.10266	154.2
[M+NH4]+	250.14376	171.2
[M+K]+	271.07310	156.5
[M+H-H2O]+	215.10720	145.7
[M+HCOO]-	277.10814	170.6
[M+CH3COO]-	291.12379	192.8
[M+Na-2H]-	253.08461	150.6
[M]+	232.10939	152.3
[M]-	232.11049	152.3

Literature stripe

literature stripe

Patent stripe

patents stripe