CID 6481485

[(3r,4r,5s,6s)-6-methyl-5-(2-methylpropanoyloxy)-2-[trihydroxy-(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
C49H84O21
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)C)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@H]([C@H](O[C@H]5O1)C)O)O)CO)O
InChI
InChI=1S/C49H84O21/c1-9-11-17-20-29-21-18-15-13-12-14-16-19-22-31(51)65-39-34(54)30(23-50)64-49(68-40-36(56)33(53)27(7)61-47(40)63-29)42(39)70-48-43(67-45(59)25(5)10-2)41(38(28(8)62-48)66-44(58)24(3)4)69-46-37(57)35(55)32(52)26(6)60-46/h24-30,32-43,46-50,52-57H,9-23H2,1-8H3/t25?,26-,27+,28-,29-,30+,32-,33-,34+,35+,36-,37+,38-,39-,40+,41+,42+,43+,46?,47-,48?,49?/m0/s1
InChIKey
YVZXAELYVSEGBH-ZDVFLYEISA-N
Compound name
[(3R,4R,5S,6S)-6-methyl-5-(2-methylpropanoyloxy)-2-[[(3R,4S,5R,6R,8R,10S,22S,23R,24R,26R)-4,5,23-trihydroxy-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

1008.55054 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1009.5578 318.8
[M+Na]+ 1031.5398 314.8
[M-H]- 1007.5433 313.9
[M+NH4]+ 1026.5844 317.0
[M+K]+ 1047.5137 308.4
[M+H-H2O]+ 991.54780 310.7
[M+HCOO]- 1053.5487 317.2
[M+CH3COO]- 1067.5644 319.3
[M+Na-2H]- 1029.5252 345.5
[M]+ 1008.5500 323.8
[M]- 1008.5511 323.8
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.