CID 171118667

(-)-cuminone f

Structural Information

Molecular Formula
C24H40O5
SMILES
CCCCCCCCCCCCCCCC(=O)C1=C(C(=C([C@](C1=O)(C)O)O)C)O
InChI
InChI=1S/C24H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(25)20-21(26)18(2)22(27)24(3,29)23(20)28/h26-27,29H,4-17H2,1-3H3/t24-/m0/s1
InChIKey
MSFPCUCFNQTDRR-DEOSSOPVSA-N
Compound name
(6S)-2-hexadecanoyl-3,5,6-trihydroxy-4,6-dimethylcyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.28757 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.29485 201.7
[M+Na]+ 431.27679 205.7
[M-H]- 407.28029 200.0
[M+NH4]+ 426.32139 213.3
[M+K]+ 447.25073 200.8
[M+H-H2O]+ 391.28483 195.9
[M+HCOO]- 453.28577 215.6
[M+CH3COO]- 467.30142 224.3
[M+Na-2H]- 429.26224 197.0
[M]+ 408.28702 207.6
[M]- 408.28812 207.6
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.