CID 171121279

Tucupentol

Structural Information

Molecular Formula
C35H64O8
SMILES
CCCCCCCCCCCC[C@@H]([C@H](CC[C@H]([C@H]1CC[C@@H](O1)CCCC(CCC[C@@H](CC2=C[C@@H](OC2=O)C)O)O)O)O)O
InChI
InChI=1S/C35H64O8/c1-3-4-5-6-7-8-9-10-11-12-19-31(38)32(39)21-22-33(40)34-23-20-30(43-34)18-14-16-28(36)15-13-17-29(37)25-27-24-26(2)42-35(27)41/h24,26,28-34,36-40H,3-23,25H2,1-2H3/t26-,28?,29-,30-,31-,32-,33+,34+/m0/s1
InChIKey
SQDIWMIOUCHMEV-WAIQCWCTSA-N
Compound name
(2S)-4-[(2S)-2,6-dihydroxy-9-[(2S,5R)-5-[(1R,4S,5S)-1,4,5-trihydroxyheptadecyl]oxolan-2-yl]nonyl]-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.46014 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.46742 264.7
[M+Na]+ 635.44936 257.0
[M-H]- 611.45286 261.7
[M+NH4]+ 630.49396 248.5
[M+K]+ 651.42330 254.9
[M+H-H2O]+ 595.45740 257.6
[M+HCOO]- 657.45834 253.6
[M+CH3COO]- 671.47399 256.7
[M+Na-2H]- 633.43481 248.0
[M]+ 612.45959 269.0
[M]- 612.46069 269.0
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.