CID 24866621

Refchem:929125

Structural Information

Molecular Formula
C18H24O5
SMILES
CCOC(=O)CC1=C2C(=O)CCCCCC(OC2=CC(=C1)O)C
InChI
InChI=1S/C18H24O5/c1-3-22-17(21)10-13-9-14(19)11-16-18(13)15(20)8-6-4-5-7-12(2)23-16/h9,11-12,19H,3-8,10H2,1-2H3
InChIKey
NAIZDAPNTYQVEE-UHFFFAOYSA-N
Compound name
ethyl 2-(11-hydroxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydro-1-benzoxecin-9-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

56
References

0
Patents

320.16238 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.16966 172.4
[M+Na]+ 343.15160 178.1
[M-H]- 319.15510 173.2
[M+NH4]+ 338.19620 183.5
[M+K]+ 359.12554 177.3
[M+H-H2O]+ 303.15964 169.2
[M+HCOO]- 365.16058 187.1
[M+CH3COO]- 379.17623 202.2
[M+Na-2H]- 341.13705 172.7
[M]+ 320.16183 171.0
[M]- 320.16293 171.0
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.