CID 73107670

Panatellin

Structural Information

Molecular Formula
C35H64O5
SMILES
CCCCCCCCCCCCCCC(C1CCC(O1)C(CCCCCCCCCCC2=CC(OC2=O)C)O)O
InChI
InChI=1S/C35H64O5/c1-3-4-5-6-7-8-9-10-11-15-18-21-24-31(36)33-26-27-34(40-33)32(37)25-22-19-16-13-12-14-17-20-23-30-28-29(2)39-35(30)38/h28-29,31-34,36-37H,3-27H2,1-2H3
InChIKey
UYZAPRRSXWLQCO-UHFFFAOYSA-N
Compound name
4-[11-hydroxy-11-[5-(1-hydroxypentadecyl)oxolan-2-yl]undecyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.4754 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.48268 258.4
[M+Na]+ 587.46462 253.6
[M-H]- 563.46812 259.1
[M+NH4]+ 582.50922 261.8
[M+K]+ 603.43856 249.2
[M+H-H2O]+ 547.47266 250.4
[M+HCOO]- 609.47360 266.8
[M+CH3COO]- 623.48925 254.1
[M+Na-2H]- 585.45007 244.8
[M]+ 564.47485 265.7
[M]- 564.47595 265.7
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.