CID 54688395

Cyclooctylpyranone 13

Structural Information

Molecular Formula
C18H20O3
SMILES
C1CCCC2=C(CC1)C(=C(C(=O)O2)CC3=CC=CC=C3)O
InChI
InChI=1S/C18H20O3/c19-17-14-10-6-1-2-7-11-16(14)21-18(20)15(17)12-13-8-4-3-5-9-13/h3-5,8-9,19H,1-2,6-7,10-12H2
InChIKey
QWJMOXSHVWEFEX-UHFFFAOYSA-N
Compound name
3-benzyl-4-hydroxy-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

284.14124 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.14852 161.0
[M+Na]+ 307.13046 165.7
[M-H]- 283.13396 164.1
[M+NH4]+ 302.17506 167.7
[M+K]+ 323.10440 165.0
[M+H-H2O]+ 267.13850 156.6
[M+HCOO]- 329.13944 168.9
[M+CH3COO]- 343.15509 165.4
[M+Na-2H]- 305.11591 161.2
[M]+ 284.14069 160.2
[M]- 284.14179 160.2
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