CID 5487349

Hexandraside b

Structural Information

Molecular Formula
C41H52O21
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)COC(=O)C)O)O)O)O
InChI
InChI=1S/C41H52O21/c1-15(2)6-11-20-22(57-39-32(51)30(49)27(46)23(13-42)58-39)12-21(44)25-29(48)38(35(60-36(20)25)18-7-9-19(54-5)10-8-18)62-41-34(53)37(26(45)16(3)56-41)61-40-33(52)31(50)28(47)24(59-40)14-55-17(4)43/h6-10,12,16,23-24,26-28,30-34,37,39-42,44-47,49-53H,11,13-14H2,1-5H3/t16-,23+,24+,26-,27+,28-,30-,31-,32+,33+,34+,37+,39+,40-,41-/m0/s1
InChIKey
SCGIMZSPRPPEMA-AYTNJEMSSA-N
Compound name
[(2R,3R,4S,5R,6S)-6-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-2-[5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

880.3001 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.30738 285.4
[M+Na]+ 903.28932 288.1
[M-H]- 879.29282 284.3
[M+NH4]+ 898.33392 287.3
[M+K]+ 919.26326 282.5
[M+H-H2O]+ 863.29736 281.2
[M+HCOO]- 925.29830 288.2
[M+CH3COO]- 939.31395 291.0
[M+Na-2H]- 901.27477 312.9
[M]+ 880.29955 298.0
[M]- 880.30065 298.0
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.