CID 72956

Yadanzioside a

Structural Information

Molecular Formula
C32H44O16
SMILES
C[C@H]1[C@@H]2C[C@@H]3[C@@]45CO[C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C)([C@H]([C@@H]([C@@H]5[C@]2(C=C(C1=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)O)O)C(=O)OC
InChI
InChI=1S/C32H44O16/c1-11(2)6-17(34)48-23-25-31-10-44-32(25,29(42)43-5)26(40)22(39)24(31)30(4)8-14(18(35)12(3)13(30)7-16(31)47-27(23)41)45-28-21(38)20(37)19(36)15(9-33)46-28/h8,11-13,15-16,19-26,28,33,36-40H,6-7,9-10H2,1-5H3/t12-,13-,15+,16+,19+,20-,21+,22+,23+,24+,25+,26-,28+,30-,31+,32+/m0/s1
InChIKey
QDQJWSSPAMZRIA-AIWMZPBQSA-N
Compound name
methyl (1R,2S,3R,6R,8S,9S,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,10-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-11-ene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

684.26294 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.27022 247.2
[M+Na]+ 707.25216 246.9
[M-H]- 683.25566 244.0
[M+NH4]+ 702.29676 247.5
[M+K]+ 723.22610 245.2
[M+H-H2O]+ 667.26020 241.9
[M+HCOO]- 729.26114 249.3
[M+CH3COO]- 743.27679 253.1
[M+Na-2H]- 705.23761 268.1
[M]+ 684.26239 251.4
[M]- 684.26349 251.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe