CID 132578764

Kalkipyrone b

Structural Information

Molecular Formula
C20H30O4
SMILES
CC1=C(OC(=C(C1=O)C)OC)C/C=C(\C)/CCC/C(=C/[C@@H](C)O)/C
InChI
InChI=1S/C20H30O4/c1-13(8-7-9-14(2)12-15(3)21)10-11-18-16(4)19(22)17(5)20(23-6)24-18/h10,12,15,21H,7-9,11H2,1-6H3/b13-10+,14-12+/t15-/m1/s1
InChIKey
POWDQNOFNJBGFS-FEFCGZSXSA-N
Compound name
2-[(2E,7E,9R)-9-hydroxy-3,7-dimethyldeca-2,7-dienyl]-6-methoxy-3,5-dimethylpyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

334.21442 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.22170 182.3
[M+Na]+ 357.20364 188.5
[M-H]- 333.20714 185.0
[M+NH4]+ 352.24824 195.0
[M+K]+ 373.17758 186.0
[M+H-H2O]+ 317.21168 175.8
[M+HCOO]- 379.21262 199.3
[M+CH3COO]- 393.22827 213.8
[M+Na-2H]- 355.18909 178.9
[M]+ 334.21387 188.3
[M]- 334.21497 188.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.