CID 3085248

Poligonatozid e

Structural Information

Molecular Formula
C51H82O23
SMILES
C[C@@H]1CC[C@@]2([C@H](C3C(O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C51H82O23/c1-20-7-12-51(65-19-20)21(2)32-27(74-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)66-47-40(63)43(34(57)29(16-53)68-47)73-46-39(62)37(60)42(31(18-55)70-46)71-48-41(64)44(35(58)30(17-54)69-48)72-45-38(61)36(59)33(56)28(15-52)67-45/h5,20-21,23-48,52-64H,6-19H2,1-4H3/t20-,21+,23+,24?,25?,26?,27?,28-,29-,30-,31-,32?,33-,34-,35-,36+,37-,38-,39-,40-,41-,42+,43+,44+,45+,46+,47-,48+,49+,50+,51-/m1/s1
InChIKey
ITIHREDMQFPINE-JLAFIXGXSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(5'R,6R,7S,9S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1062.5247 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.5320 314.7
[M+Na]+ 1085.5139 312.3
[M+NH4]+ 1080.5585 313.5
[M+K]+ 1101.4879 320.7
[M-H]- 1061.5174 308.3
[M+Na-2H]- 1083.4994 329.4
[M]+ 1062.5242 312.6
[M]- 1062.5252 312.6
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.