CID 54687968

1-oxaspiro[4.5]dec-3-en-2-one, 3-(cyclopropylphenylmethyl)-4-hydroxy-6-ethyl-

Structural Information

Molecular Formula
C21H26O3
SMILES
CCC1CCCCC12C(=C(C(=O)O2)C(C3CC3)C4=CC=CC=C4)O
InChI
InChI=1S/C21H26O3/c1-2-16-10-6-7-13-21(16)19(22)18(20(23)24-21)17(15-11-12-15)14-8-4-3-5-9-14/h3-5,8-9,15-17,22H,2,6-7,10-13H2,1H3
InChIKey
PSTULUSRPQNHEJ-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-6-ethyl-4-hydroxy-1-oxaspiro[4.5]dec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1882 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.195476 173.2
[M+Na]+ 349.177418 179.7
[M-H]- 325.180924 184.2
[M+NH4]+ 344.222023 184.4
[M+K]+ 365.151358 176.8
[M+H-H2O]+ 309.185460 166.8
[M+HCOO]- 371.186401 189.1
[M+CH3COO]- 385.202051 183.5
[M+Na-2H]- 347.162866 173.2
[M]+ 326.18765142 172.8
[M]- 326.18874858 172.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.