CID 102452154

Coibacin d

Structural Information

Molecular Formula
C15H21ClO2
SMILES
C/C(=C\Cl)/C/C=C/CCCC[C@@H]1CC=CC(=O)O1
InChI
InChI=1S/C15H21ClO2/c1-13(12-16)8-5-3-2-4-6-9-14-10-7-11-15(17)18-14/h3,5,7,11-12,14H,2,4,6,8-10H2,1H3/b5-3+,13-12+/t14-/m1/s1
InChIKey
VLBAJBDZRVUUIE-XCKYQUDOSA-N
Compound name
(2R)-2-[(5E,8E)-9-chloro-8-methylnona-5,8-dienyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.12302 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13030 164.6
[M+Na]+ 291.11224 170.0
[M-H]- 267.11574 167.4
[M+NH4]+ 286.15684 180.7
[M+K]+ 307.08618 165.6
[M+H-H2O]+ 251.12028 159.0
[M+HCOO]- 313.12122 178.9
[M+CH3COO]- 327.13687 196.0
[M+Na-2H]- 289.09769 166.2
[M]+ 268.12247 166.8
[M]- 268.12357 166.8
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.