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
1
Annotation Hits

0
References

416
Patents

290.17294 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.18022 207.9
[M+Na]+ 313.16216 210.8
[M-H]- 289.16566 208.3
[M+NH4]+ 308.20676 208.4
[M+K]+ 329.13610 208.2
[M+H-H2O]+ 273.17020 200.3
[M+HCOO]- 335.17114 208.8
[M+CH3COO]- 349.18679 209.1
[M+Na-2H]- 311.14761 209.3
[M]+ 290.17239 208.5
[M]- 290.17349 208.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe