CID 10699355

Juncin h

Structural Information

Molecular Formula
C31H43ClO12
SMILES
C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@@]([C@H](CCC(=C)[C@@H]2Cl)OC(=O)C)([C@H](C[C@H]([C@]34CO4)OC(=O)C)OC(=O)CC(C)C)C)OC(=O)C)O
InChI
InChI=1S/C31H43ClO12/c1-14(2)11-23(36)43-21-12-22(41-18(6)34)30(13-39-30)25-27(42-19(7)35)31(38)16(4)28(37)44-26(31)24(32)15(3)9-10-20(29(21,25)8)40-17(5)33/h14,16,20-22,24-27,38H,3,9-13H2,1-2,4-8H3/t16-,20-,21-,22+,24-,25+,26-,27-,29-,30+,31-/m0/s1
InChIKey
RUUYNOJIWKAXLY-BXMDPOMVSA-N
Compound name
[(1S,2S,3R,4R,7R,8S,12S,13S,14S,16R,17R)-2,12,16-triacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadecane-17,2'-oxirane]-14-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

642.2443 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.25158 224.2
[M+Na]+ 665.23352 229.2
[M-H]- 641.23702 227.7
[M+NH4]+ 660.27812 226.5
[M+K]+ 681.20746 232.2
[M+H-H2O]+ 625.24156 230.6
[M+HCOO]- 687.24250 220.1
[M+CH3COO]- 701.25815 262.8
[M+Na-2H]- 663.21897 219.6
[M]+ 642.24375 235.5
[M]- 642.24485 235.5
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.