CID 10031398

98891-41-9

Structural Information

Molecular Formula
C29H38O13
SMILES
C/C(=C\C=C\[C@@]1([C@@H]2CC[C@@]3([C@@]2(CCC(=CC3)C(=O)OC)OC(=O)C)C(=O)O1)C)/C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C29H38O13/c1-15(23(35)40-25-22(34)21(33)20(32)18(14-30)39-25)6-5-10-27(3)19-9-12-28(26(37)42-27)11-7-17(24(36)38-4)8-13-29(19,28)41-16(2)31/h5-7,10,18-22,25,30,32-34H,8-9,11-14H2,1-4H3/b10-5+,15-6+/t18-,19+,20-,21+,22-,25+,27-,28-,29+/m1/s1
InChIKey
UUDZDKPKXAEKLA-YHLOYHKPSA-N
Compound name
methyl (1R,7S,8S,9R)-7-acetyloxy-9-methyl-9-[(1E,3E)-4-methyl-5-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypenta-1,3-dienyl]-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-ene-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

594.23126 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.23854 226.8
[M+Na]+ 617.22048 226.1
[M-H]- 593.22398 230.2
[M+NH4]+ 612.26508 232.4
[M+K]+ 633.19442 232.3
[M+H-H2O]+ 577.22852 223.6
[M+HCOO]- 639.22946 226.6
[M+CH3COO]- 653.24511 250.2
[M+Na-2H]- 615.20593 223.0
[M]+ 594.23071 226.8
[M]- 594.23181 226.8
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

No patent data available for this compound.