CID 20407246

Terremutin

Structural Information

Molecular Formula

C₇H₈O₄

SMILES

CC1=C([C@H]([C@H]2[C@@H](C1=O)O2)O)O

InChI

InChI=1S/C7H8O4/c1-2-3(8)5(10)7-6(11-7)4(2)9/h5-8,10H,1H3/t5-,6-,7+/m1/s1

InChIKey

AEEKMAKCLFHLPJ-QYNIQEEDSA-N

Compound name

(1S,5S,6S)-4,5-dihydroxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 156.04225 Da
Monoisotopic Mass: -1.0
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]+	157.04953	129.0
[M+Na]+	179.03147	142.1
[M+NH4]+	174.07607	137.4
[M+K]+	195.00541	139.8
[M-H]-	155.03497	137.4
[M+Na-2H]-	177.01692	134.3
[M]+	156.04170	134.3
[M]-	156.04280	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe