CID 171119353

Austroyunone b

Structural Information

Molecular Formula
C25H40O4
SMILES
CCC/C=C\CCCCCCCCCCCCC(=O)C1=C(C=C(C=C1OC)O)O
InChI
InChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(27)25-23(28)19-21(26)20-24(25)29-2/h5-6,19-20,26,28H,3-4,7-18H2,1-2H3/b6-5-
InChIKey
MXAPOBMTBJJWOA-WAYWQWQTSA-N
Compound name
(Z)-1-(2,4-dihydroxy-6-methoxyphenyl)octadec-14-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.29266 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.29994 206.2
[M+Na]+ 427.28188 208.6
[M-H]- 403.28538 205.0
[M+NH4]+ 422.32648 216.1
[M+K]+ 443.25582 202.7
[M+H-H2O]+ 387.28992 198.1
[M+HCOO]- 449.29086 222.5
[M+CH3COO]- 463.30651 224.2
[M+Na-2H]- 425.26733 201.7
[M]+ 404.29211 212.9
[M]- 404.29321 212.9
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.