CID 124081057

2h-pyran-2-acetic acid, alpha,5-diethyl-6-[(1s,2s,3s,5r)-5-[(2s,2'r,3'r,4s,5s,5'r)-5'-ethyloctahydro-2'-hydroxy-5'-[(1s)-1-hydroxybutyl]-2,3',4-trimethyl[2,2'-bifuran]-5-yl]-2-hydroxy-1,3-dimethyl-4-oxoheptyl]tetrahydro-2,4-dihydroxy-3-methyl-, (alphar,2r,3s,4r,5s,6r)-

Structural Information

Molecular Formula
C38H68O11
SMILES
CCC[C@@H]([C@]1(C[C@H]([C@@](O1)([C@@]2(C[C@@H]([C@H](O2)[C@@H](CC)C(=O)[C@@H](C)[C@H]([C@H](C)[C@@H]3[C@H]([C@H]([C@@H]([C@@](O3)([C@@H](CC)C(=O)O)O)C)O)CC)O)C)C)O)C)CC)O
InChI
InChI=1S/C38H68O11/c1-12-17-28(39)36(16-5)19-21(7)38(46,49-36)35(11)18-20(6)32(47-35)25(13-2)30(41)22(8)29(40)23(9)33-26(14-3)31(42)24(10)37(45,48-33)27(15-4)34(43)44/h20-29,31-33,39-40,42,45-46H,12-19H2,1-11H3,(H,43,44)/t20-,21+,22-,23-,24-,25-,26-,27-,28-,29+,31-,32-,33+,35-,36+,37+,38+/m0/s1
InChIKey
NZJHONRWXITMMC-LPMSCSBASA-N
Compound name
(2R)-2-[(2R,3S,4R,5S,6R)-5-ethyl-6-[(2S,3S,4S,6R)-6-[(2S,3S,5S)-5-[(2R,3R,5R)-5-ethyl-2-hydroxy-5-[(1S)-1-hydroxybutyl]-3-methyloxolan-2-yl]-3,5-dimethyloxolan-2-yl]-3-hydroxy-4-methyl-5-oxooctan-2-yl]-2,4-dihydroxy-3-methyloxan-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

20
Patents

700.47614 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.48342 250.3
[M+Na]+ 723.46536 249.7
[M+NH4]+ 718.50996 250.0
[M+K]+ 739.43930 251.6
[M-H]- 699.46886 243.2
[M+Na-2H]- 721.45081 262.5
[M]+ 700.47559 248.3
[M]- 700.47669 248.3
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.