CID 171117720

Assimiloside a

Structural Information

Molecular Formula
C44H80O17
SMILES
CC[C@H](CCCCCCCCCC(CCCCCCCCCCC[C@@H]1CCC(=O)O1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O
InChI
InChI=1S/C44H80O17/c1-2-28(45)19-15-11-7-6-10-13-17-21-29(20-16-12-8-4-3-5-9-14-18-22-30-23-24-34(48)58-30)59-44-41(61-43-40(54)36(50)32(47)26-56-43)38(52)37(51)33(60-44)27-57-42-39(53)35(49)31(46)25-55-42/h28-33,35-47,49-54H,2-27H2,1H3/t28-,29?,30-,31-,32-,33-,35+,36+,37-,38+,39-,40-,41-,42+,43+,44-/m1/s1
InChIKey
VPMONRMBDUFULE-BYGQFRKZSA-N
Compound name
(5R)-5-[(22R)-12-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-22-hydroxytetracosyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

880.53955 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.54683 293.2
[M+Na]+ 903.52877 291.3
[M-H]- 879.53227 287.9
[M+NH4]+ 898.57337 292.2
[M+K]+ 919.50271 293.3
[M+H-H2O]+ 863.53681 285.3
[M+HCOO]- 925.53775 292.8
[M+CH3COO]- 939.55340 295.6
[M+Na-2H]- 901.51422 316.2
[M]+ 880.53900 292.6
[M]- 880.54010 292.6
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.