CID 112832

62331-37-7

Structural Information

Molecular Formula

C₁₄H₂₆O₆

SMILES

CCOC(=O)CC1(OOC(CCC(OO1)(C)C)(C)C)C

InChI

InChI=1S/C14H26O6/c1-7-16-11(15)10-14(6)19-17-12(2,3)8-9-13(4,5)18-20-14/h7-10H2,1-6H3

InChIKey

MKGMCCVHOVSDTI-UHFFFAOYSA-N

Compound name

ethyl 2-(3,6,6,9,9-pentamethyl-1,2,4,5-tetraoxonan-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 381
Patents: 290.17294 Da
Monoisotopic Mass: 2.3
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]+	291.180216	207.9
[M+Na]+	313.162158	210.8
[M-H]-	289.165664	208.3
[M+NH4]+	308.206763	208.4
[M+K]+	329.136098	208.2
[M+H-H2O]+	273.170200	200.3
[M+HCOO]-	335.171141	208.8
[M+CH3COO]-	349.186791	209.1
[M+Na-2H]-	311.147606	209.3
[M]+	290.17239142	208.5
[M]-	290.17348858	208.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe