CID 157010316

3'-o-beta-d-glucopyranosyl-2'-o-isovaleryl-2beta-(2-desoxy-atractyligenin)-beta-d-glucopyranoside

Structural Information

Molecular Formula
C36H56O15
SMILES
CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2C[C@H]([C@H]3CC[C@@]45C[C@@H](CC[C@H]4[C@@]3(C2)C)C(=C)[C@@H]5O)C(=O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C36H56O15/c1-15(2)9-24(39)50-30-29(51-33-28(43)27(42)25(40)21(13-37)48-33)26(41)22(14-38)49-34(30)47-18-10-19(32(45)46)20-7-8-36-11-17(16(3)31(36)44)5-6-23(36)35(20,4)12-18/h15,17-23,25-31,33-34,37-38,40-44H,3,5-14H2,1-2,4H3,(H,45,46)/t17-,18-,19-,20-,21-,22-,23+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35-,36-/m1/s1
InChIKey
DOYDQNQLCHBFDK-ACGJGLCZSA-N
Compound name
(1R,4R,5R,7R,9R,10S,13R,15S)-15-hydroxy-7-[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.36194 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.36922 260.4
[M+Na]+ 751.35116 260.2
[M-H]- 727.35466 256.0
[M+NH4]+ 746.39576 260.2
[M+K]+ 767.32510 259.5
[M+H-H2O]+ 711.35920 250.6
[M+HCOO]- 773.36014 261.6
[M+CH3COO]- 787.37579 265.1
[M+Na-2H]- 749.33661 281.1
[M]+ 728.36139 263.4
[M]- 728.36249 263.4
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.