CID 10592699

Kalkipyrone a

Structural Information

Molecular Formula
C20H28O4
SMILES
CC1=C(OC(=C(C1=O)C)OC)C/C=C(\C)/C/C=C/C(=C/[C@@H](C)O)/C
InChI
InChI=1S/C20H28O4/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/h7,9-10,12,15,21H,8,11H2,1-6H3/b9-7+,13-10+,14-12+/t15-/m1/s1
InChIKey
ZMSSBNLNFAIVPK-MTGFRBBYSA-N
Compound name
2-[(2E,5E,7E,9R)-9-hydroxy-3,7-dimethyldeca-2,5,7-trienyl]-6-methoxy-3,5-dimethylpyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

33
Patents

332.19876 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.206036 180.7
[M+Na]+ 355.187978 187.3
[M-H]- 331.191484 183.5
[M+NH4]+ 350.232583 193.4
[M+K]+ 371.161918 184.2
[M+H-H2O]+ 315.196020 174.3
[M+HCOO]- 377.196961 197.9
[M+CH3COO]- 391.212611 212.4
[M+Na-2H]- 353.173426 177.4
[M]+ 332.19821142 185.9
[M]- 332.19930858 185.9
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

patents stripe