CID 10398271

(3e,5s,12r)-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one

Structural Information

Molecular Formula
C12H20O3
SMILES
C[C@@H]1CCCCCC[C@@H](/C=C/C(=O)O1)O
InChI
InChI=1S/C12H20O3/c1-10-6-4-2-3-5-7-11(13)8-9-12(14)15-10/h8-11,13H,2-7H2,1H3/b9-8+/t10-,11+/m1/s1
InChIKey
KANOICQRSIXTJU-OJLMFNQTSA-N
Compound name
(3E,5S,12R)-5-hydroxy-12-methyl-1-oxacyclododec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.14125 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.14853 146.2
[M+Na]+ 235.13047 151.0
[M-H]- 211.13397 146.6
[M+NH4]+ 230.17507 160.3
[M+K]+ 251.10441 151.2
[M+H-H2O]+ 195.13851 144.1
[M+HCOO]- 257.13945 162.8
[M+CH3COO]- 271.15510 178.1
[M+Na-2H]- 233.11592 148.7
[M]+ 212.14070 139.3
[M]- 212.14180 139.3
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

No patent data available for this compound.