CID 54714092

Chembl55024

Structural Information

Molecular Formula
C22H26O3
SMILES
C1CCCC2=C(CCC1)OC(=O)C(=C2O)C(C3CC3)C4=CC=CC=C4
InChI
InChI=1S/C22H26O3/c23-21-17-11-7-2-1-3-8-12-18(17)25-22(24)20(21)19(16-13-14-16)15-9-5-4-6-10-15/h4-6,9-10,16,19,23H,1-3,7-8,11-14H2
InChIKey
WVSHHIPHLNLRFA-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-6,7,8,9,10,11-hexahydro-5H-cyclonona[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

338.1882 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.19548 193.8
[M+Na]+ 361.17742 192.1
[M-H]- 337.18092 192.6
[M+NH4]+ 356.22202 192.8
[M+K]+ 377.15136 193.6
[M+H-H2O]+ 321.18546 185.1
[M+HCOO]- 383.18640 193.5
[M+CH3COO]- 397.20205 194.1
[M+Na-2H]- 359.16287 195.1
[M]+ 338.18765 193.0
[M]- 338.18875 193.0
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