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]+ 293.211136 165.5
[M+Na]+ 315.193078 170.4
[M-H]- 291.196584 170.4
[M+NH4]+ 310.237683 171.6
[M+K]+ 331.167018 170.2
[M+H-H2O]+ 275.201120 161.8
[M+HCOO]- 337.202061 180.9
[M+CH3COO]- 351.217711 199.8
[M+Na-2H]- 313.178526 166.6
[M]+ 292.20331142 164.2
[M]- 292.20440858 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

literature stripe

Patent stripe

patents stripe