CID 122746

(2s)-2-[(2r,3s,4r,5r,6r)-5-ethyl-6-[(2r,3r,4s,6r)-6-[(2r,3r,5s)-5-[(2r,3r,5s)-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

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-/m1/s1
InChIKey
NZJHONRWXITMMC-SHVTYPMQSA-N
Compound name
(2S)-2-[(2R,3S,4R,5R,6R)-5-ethyl-6-[(2R,3R,4S,6R)-6-[(2R,3R,5S)-5-[(2R,3R,5S)-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
3
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

patents stripe