CID 72952

Yadanzioside b

Structural Information

Molecular Formula
C32H44O17
SMILES
CC1=C(C(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H](C([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C32H44O17/c1-10(2)6-15(34)48-22-24-31-9-45-32(24,29(43)44-5)26(41)20(39)23(31)30(4)12(7-14(31)47-27(22)42)11(3)21(19(38)25(30)40)49-28-18(37)17(36)16(35)13(8-33)46-28/h10,12-14,16-18,20,22-26,28,33,35-37,39-41H,6-9H2,1-5H3/t12-,13+,14+,16+,17-,18+,20+,22+,23+,24+,25+,26-,28-,30-,31+,32?/m0/s1
InChIKey
ZIFQTRDEOHDYPY-XXVZPOSHSA-N
Compound name
methyl (1R,2S,3R,6R,8R,12S,13S,14R,15R,16S)-12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

700.2579 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.26518 248.6
[M+Na]+ 723.24712 248.3
[M-H]- 699.25062 245.4
[M+NH4]+ 718.29172 248.9
[M+K]+ 739.22106 246.8
[M+H-H2O]+ 683.25516 244.0
[M+HCOO]- 745.25610 250.7
[M+CH3COO]- 759.27175 254.5
[M+Na-2H]- 721.23257 269.8
[M]+ 700.25735 252.4
[M]- 700.25845 252.4
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.