CID 315987

Triquinoyl octahydrate

Structural Information

Molecular Formula

C₆H₁₂O₁₂

SMILES

C1(C(C(C(C(C1(O)O)(O)O)(O)O)(O)O)(O)O)(O)O

InChI

InChI=1S/C6H12O12/c7-1(8)2(9,10)4(13,14)6(17,18)5(15,16)3(1,11)12/h7-18H

InChIKey

MZIPHGCOJCDHPI-UHFFFAOYSA-N

Compound name

cyclohexane-1,1,2,2,3,3,4,4,5,5,6,6-dodecol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 276.03287 Da
Monoisotopic Mass: -8.3
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]+	277.04015	135.0
[M+Na]+	299.02209	136.9
[M+NH4]+	294.06669	142.3
[M+K]+	314.99603	133.0
[M-H]-	275.02559	126.4
[M+Na-2H]-	297.00754	140.4
[M]+	276.03232	132.7
[M]-	276.03342	132.7

Literature stripe

literature stripe

Patent stripe

patents stripe