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

literature stripe

Patent stripe

patents stripe