CID 54691152

3-(cyclopropylphenylmethyl)-4-hydroxy-6,7,8,9-tetrahydro-9-(methoxymethyl)cyclohepta[b]pyran-2(5h)-one

Structural Information

Molecular Formula
C22H28O4
SMILES
COCC1CCCCC2C1OC(=O)C(=C2O)C(C3CC3)C4=CC=CC=C4
InChI
InChI=1S/C22H28O4/c1-25-13-16-9-5-6-10-17-20(23)19(22(24)26-21(16)17)18(15-11-12-15)14-7-3-2-4-8-14/h2-4,7-8,15-18,21,23H,5-6,9-13H2,1H3
InChIKey
QLZKPWKGOOJVBC-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(methoxymethyl)-5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

356.19876 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.20604 174.9
[M+Na]+ 379.18798 178.5
[M-H]- 355.19148 184.7
[M+NH4]+ 374.23258 181.4
[M+K]+ 395.16192 180.1
[M+H-H2O]+ 339.19602 168.5
[M+HCOO]- 401.19696 188.3
[M+CH3COO]- 415.21261 183.5
[M+Na-2H]- 377.17343 175.3
[M]+ 356.19821 172.8
[M]- 356.19931 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

literature stripe

Patent stripe

No patent data available for this compound.