CID 54683872

Schembl7351381

Structural Information

Molecular Formula
C23H28O4
SMILES
COCCC1CCCCC2=C1OC(=O)C(=C2O)C(C3CC3)C4=CC=CC=C4
InChI
InChI=1S/C23H28O4/c1-26-14-13-17-9-5-6-10-18-21(24)20(23(25)27-22(17)18)19(16-11-12-16)15-7-3-2-4-8-15/h2-4,7-8,16-17,19,24H,5-6,9-14H2,1H3
InChIKey
SVHDXAZMAYHAIT-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-9-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

368.19876 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.20604 178.1
[M+Na]+ 391.18798 183.1
[M-H]- 367.19148 188.5
[M+NH4]+ 386.23258 184.4
[M+K]+ 407.16192 184.5
[M+H-H2O]+ 351.19602 171.6
[M+HCOO]- 413.19696 193.9
[M+CH3COO]- 427.21261 187.2
[M+Na-2H]- 389.17343 179.6
[M]+ 368.19821 178.9
[M]- 368.19931 178.9
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.