CID 171121380

Xymarginatin

Structural Information

Molecular Formula
C37H64O3
SMILES
CCCCCCCCCCCCCC/C=C\CC/C=C\CCCCC(=O)CCCCCCCC1=C[C@@H](OC1=O)C
InChI
InChI=1S/C37H64O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28-31-36(38)32-29-26-23-24-27-30-35-33-34(2)40-37(35)39/h16-17,20-21,33-34H,3-15,18-19,22-32H2,1-2H3/b17-16-,21-20-/t34-/m0/s1
InChIKey
LRCONVSTFBECAT-KBTULLHKSA-N
Compound name
(2S)-2-methyl-4-[(13Z,17Z)-8-oxodotriaconta-13,17-dienyl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.48553 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.49281 258.1
[M+Na]+ 579.47475 255.2
[M-H]- 555.47825 257.1
[M+NH4]+ 574.51935 248.4
[M+K]+ 595.44869 247.1
[M+H-H2O]+ 539.48279 248.4
[M+HCOO]- 601.48373 264.0
[M+CH3COO]- 615.49938 259.0
[M+Na-2H]- 577.46020 246.8
[M]+ 556.48498 269.4
[M]- 556.48608 269.4
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.