CID 168678

Phyllostine

Structural Information

Molecular Formula

C₇H₆O₄

SMILES

C1=C(C(=O)[C@H]2[C@@H](C1=O)O2)CO

InChI

InChI=1S/C7H6O4/c8-2-3-1-4(9)6-7(11-6)5(3)10/h1,6-8H,2H2/t6-,7+/m1/s1

InChIKey

PLELZLHJHUZIGY-RQJHMYQMSA-N

Compound name

(1R,6S)-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 1
Patents: 154.02661 Da
Monoisotopic Mass: -0.7
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]+	155.03389	128.9
[M+Na]+	177.01583	142.2
[M+NH4]+	172.06043	137.3
[M+K]+	192.98977	139.3
[M-H]-	153.01933	137.4
[M+Na-2H]-	175.00128	134.7
[M]+	154.02606	134.1
[M]-	154.02716	134.1

Literature stripe

literature stripe

Patent stripe

patents stripe