CID 54688883

Cyclooctylpyranone 8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

326.1882 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.19548 170.0
[M+Na]+ 349.17742 173.7
[M-H]- 325.18092 172.9
[M+NH4]+ 344.22202 175.8
[M+K]+ 365.15136 173.2
[M+H-H2O]+ 309.18546 165.3
[M+HCOO]- 371.18640 176.4
[M+CH3COO]- 385.20205 173.5
[M+Na-2H]- 347.16287 168.1
[M]+ 326.18765 169.0
[M]- 326.18875 169.0
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