CID 10266359

Mueggelone

Structural Information

Molecular Formula
C18H28O3
SMILES
CC/C=C\C[C@H]1[C@@H](O1)/C=C/C2CCCCCCCC(=O)O2
InChI
InChI=1S/C18H28O3/c1-2-3-7-11-16-17(21-16)14-13-15-10-8-5-4-6-9-12-18(19)20-15/h3,7,13-17H,2,4-6,8-12H2,1H3/b7-3-,14-13+/t15?,16-,17-/m0/s1
InChIKey
NQKZDMRQSOUOJH-RMOHKNCISA-N
Compound name
10-[(E)-2-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]ethenyl]oxecan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

292.20386 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.21114 165.5
[M+Na]+ 315.19308 170.4
[M-H]- 291.19658 170.4
[M+NH4]+ 310.23768 171.6
[M+K]+ 331.16702 170.2
[M+H-H2O]+ 275.20112 161.8
[M+HCOO]- 337.20206 180.9
[M+CH3COO]- 351.21771 199.8
[M+Na-2H]- 313.17853 166.6
[M]+ 292.20331 164.2
[M]- 292.20441 164.2
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.