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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.09140 147.1
[M+Na]+ 249.07334 156.5
[M+NH4]+ 244.11794 153.8
[M+K]+ 265.04728 155.1
[M-H]- 225.07684 147.8
[M+Na-2H]- 247.05879 147.5
[M]+ 226.08357 148.2
[M]- 226.08467 148.2
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.