CID 102452153

Coibacin c

Structural Information

Molecular Formula
C15H19ClO2
SMILES
C/C(=C\Cl)/C/C=C/C=C/CC[C@@H]1CC=CC(=O)O1
InChI
InChI=1S/C15H19ClO2/c1-13(12-16)8-5-3-2-4-6-9-14-10-7-11-15(17)18-14/h2-5,7,11-12,14H,6,8-10H2,1H3/b4-2+,5-3+,13-12+/t14-/m1/s1
InChIKey
CEOONFMQXSOFRK-DTSYYBRBSA-N
Compound name
(2R)-2-[(3E,5E,8E)-9-chloro-8-methylnona-3,5,8-trienyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.10736 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.11464 163.4
[M+Na]+ 289.09658 169.2
[M-H]- 265.10008 166.3
[M+NH4]+ 284.14118 179.6
[M+K]+ 305.07052 164.2
[M+H-H2O]+ 249.10462 157.9
[M+HCOO]- 311.10556 177.9
[M+CH3COO]- 325.12121 194.6
[M+Na-2H]- 287.08203 165.0
[M]+ 266.10681 164.8
[M]- 266.10791 164.8
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.