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]+ 327.19548 173.2
[M+Na]+ 349.17742 179.7
[M-H]- 325.18092 184.2
[M+NH4]+ 344.22202 184.4
[M+K]+ 365.15136 176.8
[M+H-H2O]+ 309.18546 166.8
[M+HCOO]- 371.18640 189.1
[M+CH3COO]- 385.20205 183.5
[M+Na-2H]- 347.16287 173.2
[M]+ 326.18765 172.8
[M]- 326.18875 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.