CID 12444745

Verbenalol

Structural Information

Molecular Formula

C₁₁H₁₄O₅

SMILES

C[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H](OC=C2C(=O)OC)O

InChI

InChI=1S/C11H14O5/c1-5-3-7(12)9-6(10(13)15-2)4-16-11(14)8(5)9/h4-5,8-9,11,14H,3H2,1-2H3/t5-,8+,9-,11+/m0/s1

InChIKey

ICLHTGIHDLYEDX-PPZZJSARSA-N

Compound name

methyl (1R,4aS,7S,7aR)-1-hydroxy-7-methyl-5-oxo-4a,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 226.08412 Da
Monoisotopic Mass: 0.1
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]+	227.091396	145.8
[M+Na]+	249.073338	154.0
[M-H]-	225.076844	149.9
[M+NH4]+	244.117943	165.4
[M+K]+	265.047278	153.6
[M+H-H2O]+	209.081380	141.6
[M+HCOO]-	271.082321	163.9
[M+CH3COO]-	285.097971	187.2
[M+Na-2H]-	247.058786	147.9
[M]+	226.08357142	147.2
[M]-	226.08466858	147.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.