CID 10941544

Juncin k

Structural Information

Molecular Formula
C36H50O14
SMILES
C[C@H]1C(=O)O[C@@H]\2[C@@]1([C@H]([C@@H]3[C@]([C@H](C[C@H]([C@]34CO4)OC(=O)CC(C)C)OC(=O)CC(C)C)([C@H](/C=C\C(=C2)\COC(=O)C)OC(=O)C)C)OC(=O)C)O
InChI
InChI=1S/C36H50O14/c1-18(2)12-29(40)48-26-15-27(49-30(41)13-19(3)4)35(17-45-35)31-32(47-23(8)39)36(43)20(5)33(42)50-28(36)14-24(16-44-21(6)37)10-11-25(34(26,31)9)46-22(7)38/h10-11,14,18-20,25-28,31-32,43H,12-13,15-17H2,1-9H3/b11-10-,24-14+/t20-,25-,26-,27+,28-,31+,32-,34-,35+,36-/m0/s1
InChIKey
LQYPQXKGPDRUES-FQGMVDKISA-N
Compound name
[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,16R,17R)-2,12-diacetyloxy-9-(acetyloxymethyl)-3-hydroxy-4,13-dimethyl-16-(3-methylbutanoyloxy)-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-14-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

706.32007 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.32735 241.4
[M+Na]+ 729.30929 246.8
[M-H]- 705.31279 244.2
[M+NH4]+ 724.35389 243.6
[M+K]+ 745.28323 229.8
[M+H-H2O]+ 689.31733 222.6
[M+HCOO]- 751.31827 245.4
[M+CH3COO]- 765.33392 275.6
[M+Na-2H]- 727.29474 262.7
[M]+ 706.31952 254.7
[M]- 706.32062 254.7
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.