CID 131751738

4-[(e)-12,13-dihydroxydotriacont-16-enyl]-2-methyl-2h-furan-5-one

Structural Information

Molecular Formula
C37H68O4
SMILES
CCCCCCCCCCCCCCC/C=C/CCC(C(CCCCCCCCCCCC1=CC(OC1=O)C)O)O
InChI
InChI=1S/C37H68O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-24-27-30-35(38)36(39)31-28-25-22-19-16-17-20-23-26-29-34-32-33(2)41-37(34)40/h21,24,32-33,35-36,38-39H,3-20,22-23,25-31H2,1-2H3/b24-21+
InChIKey
JGXOAQHUFINOAQ-DARPEHSRSA-N
Compound name
4-[(E)-12,13-dihydroxydotriacont-16-enyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.5118 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.51908 264.2
[M+Na]+ 599.50102 259.1
[M-H]- 575.50452 237.0
[M+NH4]+ 594.54562 250.1
[M+K]+ 615.47496 252.0
[M+H-H2O]+ 559.50906 254.7
[M+HCOO]- 621.51000 261.3
[M+CH3COO]- 635.52565 258.6
[M+Na-2H]- 597.48647 251.0
[M]+ 576.51125 250.5
[M]- 576.51235 250.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.