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]+ 333.20604 180.7
[M+Na]+ 355.18798 187.3
[M-H]- 331.19148 183.5
[M+NH4]+ 350.23258 193.4
[M+K]+ 371.16192 184.2
[M+H-H2O]+ 315.19602 174.3
[M+HCOO]- 377.19696 197.9
[M+CH3COO]- 391.21261 212.4
[M+Na-2H]- 353.17343 177.4
[M]+ 332.19821 185.9
[M]- 332.19931 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.