CID 6451089

Yadanzioside n

Structural Information

Molecular Formula
C34H46O16
SMILES
C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H](C(C([C@@H]4C(C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C34H46O16/c1-12(2)13(3)8-19(36)50-24-26-33-11-46-34(26,31(44)45-6)28(42)23(40)25(33)32(5)15(9-18(33)49-29(24)43)14(4)7-16(27(32)41)47-30-22(39)21(38)20(37)17(10-35)48-30/h7-8,12,14-15,17-18,20-26,28,30,35,37-40,42H,9-11H2,1-6H3/b13-8+/t14-,15+,17-,18-,20-,21+,22-,23-,24?,25-,26-,28?,30-,32+,33-,34?/m1/s1
InChIKey
YSFALLIAQRJCQF-IMMXKFRFSA-N
Compound name
methyl (1R,2S,6R,8S,9S,13S,14S,15R)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-4,12-dioxo-11-[(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-10-ene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.27856 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.28584 251.6
[M+Na]+ 733.26778 251.1
[M-H]- 709.27128 249.4
[M+NH4]+ 728.31238 252.2
[M+K]+ 749.24172 249.0
[M+H-H2O]+ 693.27582 245.9
[M+HCOO]- 755.27676 253.8
[M+CH3COO]- 769.29241 257.5
[M+Na-2H]- 731.25323 273.4
[M]+ 710.27801 258.0
[M]- 710.27911 258.0
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.