CID 436084

20513-98-8

Structural Information

Molecular Formula

C₉H₁₂O₆

SMILES

CC1(OC2C3C(C(C(=O)O3)O)OC2O1)C

InChI

InChI=1S/C9H12O6/c1-9(2)14-6-5-4(13-8(6)15-9)3(10)7(11)12-5/h3-6,8,10H,1-2H3

InChIKey

BDBGJSXZKMTMGP-UHFFFAOYSA-N

Compound name

9-hydroxy-4,4-dimethyl-3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecan-10-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 82
Patents: 216.06339 Da
Monoisotopic Mass: -0.5
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]+	217.07067	140.2
[M+Na]+	239.05261	148.1
[M+NH4]+	234.09721	148.7
[M+K]+	255.02655	150.7
[M-H]-	215.05611	144.0
[M+Na-2H]-	237.03806	138.4
[M]+	216.06284	142.3
[M]-	216.06394	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe