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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	183.101576	135.2
[M+Na]+	205.083518	142.3
[M-H]-	181.087024	135.8
[M+NH4]+	200.128123	150.9
[M+K]+	221.057458	142.6
[M+H-H2O]+	165.091560	133.2
[M+HCOO]-	227.092501	154.7
[M+CH3COO]-	241.108151	173.8
[M+Na-2H]-	203.068966	140.0
[M]+	182.09375142	131.3
[M]-	182.09484858	131.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.