CID 171118664

(-)-cuminone a

Structural Information

Molecular Formula
C26H42O5
SMILES
CCCC/C=C\CCCCCCCCCCCC(=O)C1=C(C(=C([C@](C1=O)(C)O)O)C)O
InChI
InChI=1S/C26H42O5/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/h7-8,28-29,31H,4-6,9-19H2,1-3H3/b8-7-/t26-/m0/s1
InChIKey
YPIGISGETKKCCS-PAUWSZDUSA-N
Compound name
(6S)-3,5,6-trihydroxy-4,6-dimethyl-2-[(Z)-octadec-13-enoyl]cyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.30322 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.31050 208.9
[M+Na]+ 457.29244 212.4
[M-H]- 433.29594 206.8
[M+NH4]+ 452.33704 219.3
[M+K]+ 473.26638 206.4
[M+H-H2O]+ 417.30048 202.9
[M+HCOO]- 479.30142 222.3
[M+CH3COO]- 493.31707 228.8
[M+Na-2H]- 455.27789 203.3
[M]+ 434.30267 214.7
[M]- 434.30377 214.7
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.