CID 93004

Norcantharidin

Structural Information

Molecular Formula

C₈H₈O₄

SMILES

C1CC2C3C(C1O2)C(=O)OC3=O

InChI

InChI=1S/C8H8O4/c9-7-5-3-1-2-4(11-3)6(5)8(10)12-7/h3-6H,1-2H2

InChIKey

JAABVEXCGCXWRR-UHFFFAOYSA-N

Compound name

4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 342
References: 2201
Patents: 168.04225 Da
Monoisotopic Mass: -0.1
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]+	169.04953	130.7
[M+Na]+	191.03147	139.0
[M+NH4]+	186.07607	139.5
[M+K]+	207.00541	141.1
[M-H]-	167.03497	132.4
[M+Na-2H]-	189.01692	128.9
[M]+	168.04170	132.0
[M]-	168.04280	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe