CID 171121062

R-oblatone a

Structural Information

Molecular Formula
C26H40O5
SMILES
CCC/C=C\CCCCCCCCCCCC[C@@]1(CC(=O)C2=C(C=C(C=C2O1)O)O)O
InChI
InChI=1S/C26H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)20-23(29)25-22(28)18-21(27)19-24(25)31-26/h4-5,18-19,27-28,30H,2-3,6-17,20H2,1H3/b5-4-/t26-/m1/s1
InChIKey
SWUUVGKOPXWHDK-MCQQSULPSA-N
Compound name
(2R)-2-[(Z)-heptadec-13-enyl]-2,5,7-trihydroxy-3H-chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.28757 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.29485 210.6
[M+Na]+ 455.27679 213.5
[M-H]- 431.28029 209.5
[M+NH4]+ 450.32139 220.4
[M+K]+ 471.25073 208.0
[M+H-H2O]+ 415.28483 203.3
[M+HCOO]- 477.28577 222.1
[M+CH3COO]- 491.30142 225.7
[M+Na-2H]- 453.26224 209.5
[M]+ 432.28702 215.2
[M]- 432.28812 215.2
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.