CID 131751543

Reticulatain 2

Structural Information

Molecular Formula
C37H68O5
SMILES
CCCCCCCCCCC(C1CCC(O1)COCCCCCCCCCCCCCCCCC2=CC(OC2=O)C)O
InChI
InChI=1S/C37H68O5/c1-3-4-5-6-7-17-20-23-26-35(38)36-28-27-34(42-36)31-40-29-24-21-18-15-13-11-9-8-10-12-14-16-19-22-25-33-30-32(2)41-37(33)39/h30,32,34-36,38H,3-29,31H2,1-2H3
InChIKey
VVRFLFPCWOLOIF-UHFFFAOYSA-N
Compound name
4-[16-[[5-(1-hydroxyundecyl)oxolan-2-yl]methoxy]hexadecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

592.50665 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.51393 262.0
[M+Na]+ 615.49587 264.8
[M+NH4]+ 610.54047 263.9
[M+K]+ 631.46981 260.0
[M-H]- 591.49937 263.8
[M+Na-2H]- 613.48132 256.4
[M]+ 592.50610 262.4
[M]- 592.50720 262.4
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

patents stripe