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]+ 327.19548 161.2
[M+Na]+ 349.17742 165.3
[M-H]- 325.18092 166.1
[M+NH4]+ 344.22202 166.3
[M+K]+ 365.15136 165.1
[M+H-H2O]+ 309.18546 157.5
[M+HCOO]- 371.18640 168.2
[M+CH3COO]- 385.20205 165.2
[M+Na-2H]- 347.16287 159.7
[M]+ 326.18765 160.2
[M]- 326.18875 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.