CID 6444323

5739-85-5

Structural Information

Molecular Formula
C16H20O6
SMILES
C[C@H]1OC(=O)/C=C\C(=O)CC[C@H](OC(=O)/C=C\C(=O)CC1)C
InChI
InChI=1S/C16H20O6/c1-11-3-5-13(17)8-10-16(20)22-12(2)4-6-14(18)7-9-15(19)21-11/h7-12H,3-6H2,1-2H3/b9-7-,10-8-/t11-,12-/m1/s1
InChIKey
PJHRIHGUXQTQLU-WICDBLAJSA-N
Compound name
(3Z,8R,11Z,16R)-8,16-dimethyl-1,9-dioxacyclohexadeca-3,11-diene-2,5,10,13-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

22
Patents

308.12598 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13326 164.2
[M+Na]+ 331.11520 171.5
[M-H]- 307.11870 168.7
[M+NH4]+ 326.15980 173.8
[M+K]+ 347.08914 172.5
[M+H-H2O]+ 291.12324 162.2
[M+HCOO]- 353.12418 180.9
[M+CH3COO]- 367.13983 196.6
[M+Na-2H]- 329.10065 165.0
[M]+ 308.12543 161.4
[M]- 308.12653 161.4
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

No patent data available for this compound.