CID 54691151

Schembl7352463

Structural Information

Molecular Formula
C27H34O4
SMILES
C1CCC(C2=C(CC1)C(=C(C(=O)O2)C(C3CC3)C4=CC=CC=C4)O)CC5CCCCO5
InChI
InChI=1S/C27H34O4/c28-25-22-13-6-2-5-11-20(17-21-12-7-8-16-30-21)26(22)31-27(29)24(25)23(19-14-15-19)18-9-3-1-4-10-18/h1,3-4,9-10,19-21,23,28H,2,5-8,11-17H2
InChIKey
CACKZNVFADVNDL-UHFFFAOYSA-N
Compound name
3-[cyclopropyl(phenyl)methyl]-4-hydroxy-10-(oxan-2-ylmethyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

422.2457 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.25298 167.0
[M+Na]+ 445.23492 170.1
[M-H]- 421.23842 172.3
[M+NH4]+ 440.27952 168.5
[M+K]+ 461.20886 170.1
[M+H-H2O]+ 405.24296 162.0
[M+HCOO]- 467.24390 172.0
[M+CH3COO]- 481.25955 169.9
[M+Na-2H]- 443.22037 165.4
[M]+ 422.24515 166.0
[M]- 422.24625 166.0
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