CID 60203969

Coibacin b

Structural Information

Molecular Formula
C17H22O2
SMILES
C[C@H]1C[C@@H]1/C=C/CC/C=C/C=C/[C@@H]2CC=CC(=O)O2
InChI
InChI=1S/C17H22O2/c1-14-13-15(14)9-6-4-2-3-5-7-10-16-11-8-12-17(18)19-16/h3,5-10,12,14-16H,2,4,11,13H2,1H3/b5-3+,9-6+,10-7+/t14-,15-,16+/m0/s1
InChIKey
PSXMSFFZXPEIJP-KLCVJRGZSA-N
Compound name
(2S)-2-[(1E,3E,7E)-8-[(1S,2S)-2-methylcyclopropyl]octa-1,3,7-trienyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

258.162 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.16928 162.1
[M+Na]+ 281.15122 169.4
[M-H]- 257.15472 169.3
[M+NH4]+ 276.19582 173.3
[M+K]+ 297.12516 165.0
[M+H-H2O]+ 241.15926 154.7
[M+HCOO]- 303.16020 181.8
[M+CH3COO]- 317.17585 198.4
[M+Na-2H]- 279.13667 164.4
[M]+ 258.16145 164.5
[M]- 258.16255 164.5
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

No patent data available for this compound.