CID 56280

4,5-dihydro-5-(2,3:4,5-diepoxy-1-hydroxydodeca-6,7-dien-9,11-diynyl)-2(3h)-furanone

Structural Information

Molecular Formula
C16H14O5
SMILES
C#CC#CC=C=CC1C(O1)C2C(O2)C(C3CCC(=O)O3)O
InChI
InChI=1S/C16H14O5/c1-2-3-4-5-6-7-11-14(20-11)16-15(21-16)13(18)10-8-9-12(17)19-10/h1,5,7,10-11,13-16,18H,8-9H2
InChIKey
JMBCDSUOYMQCGL-UHFFFAOYSA-N
Compound name
5-[[3-(3-hepta-1,2-dien-4,6-diynyloxiran-2-yl)oxiran-2-yl]-hydroxymethyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

286.08414 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.091416 150.8
[M+Na]+ 309.073358 172.4
[M-H]- 285.076864 161.4
[M+NH4]+ 304.117963 157.7
[M+K]+ 325.047298 161.4
[M+H-H2O]+ 269.081400 145.3
[M+HCOO]- 331.082341 160.3
[M+CH3COO]- 345.097991 223.8
[M+Na-2H]- 307.058806 154.9
[M]+ 286.08359142 152.8
[M]- 286.08468858 152.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe