CID 54691195

1-oxaspiro[4,7]dodec-3-en-2-one, 3-(cyclopropylphenylmethyl)-4-hydroxy-

Structural Information

Molecular Formula
C21H26O3
SMILES
C1CCCC2(CCC1)C(=C(C(=O)O2)C(C3CC3)C4=CC=CC=C4)O
InChI
InChI=1S/C21H26O3/c22-19-18(17(16-11-12-16)15-9-5-4-6-10-15)20(23)24-21(19)13-7-2-1-3-8-14-21/h4-6,9-10,16-17,22H,1-3,7-8,11-14H2
InChIKey
ASGXVRHJKKGFHQ-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-1-oxaspiro[4.7]dodec-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1882 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.195476 161.2
[M+Na]+ 349.177418 165.3
[M-H]- 325.180924 166.1
[M+NH4]+ 344.222023 166.3
[M+K]+ 365.151358 165.1
[M+H-H2O]+ 309.185460 157.5
[M+HCOO]- 371.186401 168.2
[M+CH3COO]- 385.202051 165.2
[M+Na-2H]- 347.162866 159.7
[M]+ 326.18765142 160.2
[M]- 326.18874858 160.2
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.