CID 54688882

Cyclooctylpyranone 7

Structural Information

Molecular Formula
C21H26O3
SMILES
CCCC(C1=CC=CC=C1)C2=C(C3=C(CCCCCC3)OC2=O)O
InChI
InChI=1S/C21H26O3/c1-2-10-16(15-11-6-5-7-12-15)19-20(22)17-13-8-3-4-9-14-18(17)24-21(19)23/h5-7,11-12,16,22H,2-4,8-10,13-14H2,1H3
InChIKey
FTLZWVIFFLWQIJ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(1-phenylbutyl)-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

326.1882 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19548 169.0
[M+Na]+ 349.17742 172.9
[M-H]- 325.18092 171.9
[M+NH4]+ 344.22202 174.9
[M+K]+ 365.15136 172.1
[M+H-H2O]+ 309.18546 164.3
[M+HCOO]- 371.18640 176.0
[M+CH3COO]- 385.20205 172.6
[M+Na-2H]- 347.16287 167.7
[M]+ 326.18765 168.3
[M]- 326.18875 168.3
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