CID 53387505

Ieodomycin b

Structural Information

Molecular Formula
C12H18O3
SMILES
C/C(=C\C=C)/CC[C@@H]1C[C@@H](CC(=O)O1)O
InChI
InChI=1S/C12H18O3/c1-3-4-9(2)5-6-11-7-10(13)8-12(14)15-11/h3-4,10-11,13H,1,5-8H2,2H3/b9-4+/t10-,11+/m0/s1
InChIKey
UFMCBVUOEQAWAI-LTJOXERKSA-N
Compound name
(4S,6R)-4-hydroxy-6-[(3E)-3-methylhexa-3,5-dienyl]oxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

11
Patents

210.1256 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.13288 148.5
[M+Na]+ 233.11482 153.7
[M-H]- 209.11832 150.6
[M+NH4]+ 228.15942 165.4
[M+K]+ 249.08876 151.9
[M+H-H2O]+ 193.12286 143.1
[M+HCOO]- 255.12380 165.5
[M+CH3COO]- 269.13945 185.0
[M+Na-2H]- 231.10027 150.2
[M]+ 210.12505 146.3
[M]- 210.12615 146.3
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

patents stripe