CID 171118665

(-)-cuminone b

Structural Information

Molecular Formula
C26H40O5
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)C1=C(C(=C([C@](C1=O)(C)O)O)C)O
InChI
InChI=1S/C26H40O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(27)22-23(28)20(2)24(29)26(3,31)25(22)30/h8-9,11-12,28-29,31H,4-7,10,13-19H2,1-3H3/b9-8-,12-11-/t26-/m0/s1
InChIKey
ZNDXWRKVZILILL-FOYADWNGSA-N
Compound name
(6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(9Z,12Z)-octadeca-9,12-dienoyl]cyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.28757 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.29485 207.5
[M+Na]+ 455.27679 211.3
[M-H]- 431.28029 205.5
[M+NH4]+ 450.32139 218.0
[M+K]+ 471.25073 204.8
[M+H-H2O]+ 415.28483 201.5
[M+HCOO]- 477.28577 221.1
[M+CH3COO]- 491.30142 227.5
[M+Na-2H]- 453.26224 201.9
[M]+ 432.28702 212.5
[M]- 432.28812 212.5
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.