CID 6481487

[(2s,3s,4r,5r)-2-methyl-5-(2-methylbutanoyloxy)-6-[tetrahydroxy-(hydroxymethyl)-methyl-oxo-pentyl-[?]yl]oxy-4-[(3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] 2-methylbutanoate

Structural Information

Molecular Formula
C50H86O22
SMILES
CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H](OC([C@@H]2OC3[C@@H]([C@@H]([C@H]([C@@H](O3)C)OC(=O)C(C)CC)OC4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)C(C)CC)O[C@@H]5[C@H](C([C@H](O[C@H]5O1)C)(O)O)O)CO)O
InChI
InChI=1S/C50H86O22/c1-9-12-18-21-30-22-19-16-14-13-15-17-20-23-32(52)67-38-34(54)31(24-51)66-48(72-42-43(57)50(60,61)29(8)64-49(42)65-30)40(38)71-47-41(69-45(59)26(5)11-3)39(37(28(7)63-47)68-44(58)25(4)10-2)70-46-36(56)35(55)33(53)27(6)62-46/h25-31,33-43,46-49,51,53-57,60-61H,9-24H2,1-8H3/t25?,26?,27-,28-,29+,30-,31+,33-,34+,35+,36+,37-,38-,39+,40+,41+,42+,43+,46?,47?,48?,49-/m0/s1
InChIKey
DBENJEAWHRFDJK-XFYFHSSNSA-N
Compound name
[(2S,3S,4R,5R)-2-methyl-5-(2-methylbutanoyloxy)-6-[[(3R,4R,6R,8R,10S,22S,23R,24R,26R)-4,5,5,23-tetrahydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1038.561 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1039.5683 315.7
[M+Na]+ 1061.5502 312.1
[M-H]- 1037.5537 311.4
[M+NH4]+ 1056.5948 314.1
[M+K]+ 1077.5242 304.7
[M+H-H2O]+ 1021.5583 307.9
[M+HCOO]- 1083.5592 314.4
[M+CH3COO]- 1097.5749 316.5
[M+Na-2H]- 1059.5357 343.4
[M]+ 1038.5605 320.1
[M]- 1038.5615 320.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.