CID 6436225

Yadanzioside-l

Structural Information

Molecular Formula
C34H46O17
SMILES
CC1=C(C(=O)C[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)/C=C(\C)/C(C)(C)O)(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/C34H46O17/c1-12(31(3,4)45)7-18(37)50-24-26-33-11-47-34(26,30(44)46-6)27(42)22(41)25(33)32(5)9-15(36)23(13(2)14(32)8-17(33)49-28(24)43)51-29-21(40)20(39)19(38)16(10-35)48-29/h7,14,16-17,19-22,24-27,29,35,38-42,45H,8-11H2,1-6H3/b12-7+/t14-,16+,17+,19+,20-,21+,22+,24+,25+,26+,27-,29-,32-,33+,34?/m0/s1
InChIKey
VQXORSYVERYBCU-GPWDFBTESA-N
Compound name
methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S)-15,16-dihydroxy-3-[(E)-4-hydroxy-3,4-dimethylpent-2-enoyl]oxy-9,13-dimethyl-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

0
Patents

726.2735 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.28078 252.3
[M+Na]+ 749.26272 252.1
[M-H]- 725.26622 249.8
[M+NH4]+ 744.30732 252.7
[M+K]+ 765.23666 249.8
[M+H-H2O]+ 709.27076 246.7
[M+HCOO]- 771.27170 254.4
[M+CH3COO]- 785.28735 258.1
[M+Na-2H]- 747.24817 273.1
[M]+ 726.27295 256.0
[M]- 726.27405 256.0
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.