CID 171121262

Tigogenin 3-o-beta-d-xylopyranosyl(1->2)-alpha-l-rhamnopyranosyl(1->3)-beta-d-glucopyranoside

Structural Information

Molecular Formula
C44H72O16
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[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)C)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)C)C)OC1
InChI
InChI=1S/C44H72O16/c1-19-8-13-44(54-17-19)20(2)30-28(60-44)15-26-24-7-6-22-14-23(9-11-42(22,4)25(24)10-12-43(26,30)5)56-41-38(59-39-35(51)32(48)27(46)18-53-39)37(33(49)29(16-45)57-41)58-40-36(52)34(50)31(47)21(3)55-40/h19-41,45-52H,6-18H2,1-5H3/t19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,31+,32+,33-,34-,35-,36-,37+,38-,39+,40+,41-,42+,43+,44-/m1/s1
InChIKey
MMNAXWFCLOOMPP-WXWZIBIBSA-N
Compound name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-3-hydroxy-2-(hydroxymethyl)-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.48206 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.48934 293.9
[M+Na]+ 879.47128 293.2
[M-H]- 855.47478 288.0
[M+NH4]+ 874.51588 293.6
[M+K]+ 895.44522 299.8
[M+H-H2O]+ 839.47932 291.3
[M+HCOO]- 901.48026 294.3
[M+CH3COO]- 915.49591 296.9
[M+Na-2H]- 877.45673 312.6
[M]+ 856.48151 294.5
[M]- 856.48261 294.5
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.