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]+ 285.18492 169.6
[M+Na]+ 307.16686 176.4
[M-H]- 283.17036 176.5
[M+NH4]+ 302.21146 179.8
[M+K]+ 323.14080 170.9
[M+H-H2O]+ 267.17490 162.0
[M+HCOO]- 329.17584 188.9
[M+CH3COO]- 343.19149 202.8
[M+Na-2H]- 305.15231 170.9
[M]+ 284.17709 172.0
[M]- 284.17819 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.