CID 6482359

Schembl5931923

Structural Information

Molecular Formula

C₂₂H₃₆O₄

SMILES

CCCCCCCCCCCC(=O)C1=C(C(C(=O)C(C1=O)(C)C)(C)C)O

InChI

InChI=1S/C22H36O4/c1-6-7-8-9-10-11-12-13-14-15-16(23)17-18(24)21(2,3)20(26)22(4,5)19(17)25/h24H,6-15H2,1-5H3

InChIKey

MLHURWMKWNXBKK-UHFFFAOYSA-N

Compound name

4-dodecanoyl-5-hydroxy-2,2,6,6-tetramethylcyclohex-4-ene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 364.26135 Da
Monoisotopic Mass: 7.0
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]+	365.26863	184.1
[M+Na]+	387.25057	190.4
[M-H]-	363.25407	185.7
[M+NH4]+	382.29517	201.0
[M+K]+	403.22451	186.8
[M+H-H2O]+	347.25861	180.0
[M+HCOO]-	409.25955	200.3
[M+CH3COO]-	423.27520	220.2
[M+Na-2H]-	385.23602	182.3
[M]+	364.26080	190.0
[M]-	364.26190	190.0

Literature stripe

literature stripe

Patent stripe

patents stripe