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 237.9
[M+Na]+ 723.46536 240.4
[M-H]- 699.46886 242.7
[M+NH4]+ 718.50996 241.2
[M+K]+ 739.43930 236.2
[M+H-H2O]+ 683.47340 227.4
[M+HCOO]- 745.47434 242.8
[M+CH3COO]- 759.48999 276.7
[M+Na-2H]- 721.45081 264.4
[M]+ 700.47559 254.9
[M]- 700.47669 254.9
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.