CID 11745259

Modiolide b

Structural Information

Molecular Formula
C10H14O3
SMILES
C[C@@H]1CC/C=C/[C@H](/C=C\C(=O)O1)O
InChI
InChI=1S/C10H14O3/c1-8-4-2-3-5-9(11)6-7-10(12)13-8/h3,5-9,11H,2,4H2,1H3/b5-3+,7-6-/t8-,9-/m1/s1
InChIKey
DNUDFISZTSNQPJ-ZWPSSFCZSA-N
Compound name
(2R,5E,7R,8Z)-7-hydroxy-2-methyl-2,3,4,7-tetrahydrooxecin-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

182.0943 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.10158 135.2
[M+Na]+ 205.08352 142.3
[M-H]- 181.08702 135.8
[M+NH4]+ 200.12812 150.9
[M+K]+ 221.05746 142.6
[M+H-H2O]+ 165.09156 133.2
[M+HCOO]- 227.09250 154.7
[M+CH3COO]- 241.10815 173.8
[M+Na-2H]- 203.06897 140.0
[M]+ 182.09375 131.3
[M]- 182.09485 131.3
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.