CID 460522

Yadanzioside e

Structural Information

Molecular Formula
C32H44O16
SMILES
CC1=C[C@H]([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)C=C(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/C32H44O16/c1-11(2)6-17(34)48-22-24-31-10-44-32(24,29(42)43-5)26(40)21(38)23(31)30(4)13(8-16(31)47-27(22)41)12(3)7-14(25(30)39)45-28-20(37)19(36)18(35)15(9-33)46-28/h6-7,13-16,18-26,28,33,35-40H,8-10H2,1-5H3/t13-,14+,15+,16+,18+,19-,20+,21+,22+,23+,24+,25+,26-,28+,30-,31+,32?/m0/s1
InChIKey
IZUDZNKPPXKFJY-FDJHMVTLSA-N
Compound name
methyl (1R,2S,3R,6R,8S,11R,12S,13S,14R,15R,16S)-12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbut-2-enoyloxy)-4-oxo-11-[(2R,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

684.26294 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.27022 246.5
[M+Na]+ 707.25216 246.1
[M-H]- 683.25566 243.1
[M+NH4]+ 702.29676 246.8
[M+K]+ 723.22610 245.1
[M+H-H2O]+ 667.26020 241.2
[M+HCOO]- 729.26114 248.5
[M+CH3COO]- 743.27679 252.4
[M+Na-2H]- 705.23761 267.4
[M]+ 684.26239 250.5
[M]- 684.26349 250.5
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.