CID 60203968

Coibacin a

Structural Information

Molecular Formula
C19H24O2
SMILES
C[C@H]1C[C@@H]1/C=C/C=C/CC/C=C/C=C/[C@@H]2CC=CC(=O)O2
InChI
InChI=1S/C19H24O2/c1-16-15-17(16)11-8-6-4-2-3-5-7-9-12-18-13-10-14-19(20)21-18/h4-12,14,16-18H,2-3,13,15H2,1H3/b6-4+,7-5+,11-8+,12-9+/t16-,17-,18+/m0/s1
InChIKey
DUZRSWWIBKKPQI-TXOHDOJXSA-N
Compound name
(2S)-2-[(1E,3E,7E,9E)-10-[(1S,2S)-2-methylcyclopropyl]deca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

284.17764 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.184916 169.6
[M+Na]+ 307.166858 176.4
[M-H]- 283.170364 176.5
[M+NH4]+ 302.211463 179.8
[M+K]+ 323.140798 170.9
[M+H-H2O]+ 267.174900 162.0
[M+HCOO]- 329.175841 188.9
[M+CH3COO]- 343.191491 202.8
[M+Na-2H]- 305.152306 170.9
[M]+ 284.17709142 172.0
[M]- 284.17818858 172.0
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

No patent data available for this compound.