CID 21630160

Liriopesides b

Structural Information

Molecular Formula
C39H62O12
SMILES
C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O)O)O)C)C)C)OC1
InChI
InChI=1S/C39H62O12/c1-17-9-12-39(46-16-17)18(2)28-26(51-39)15-25-23-8-7-21-13-22(49-35-33(44)31(42)29(40)19(3)47-35)14-27(38(21,6)24(23)10-11-37(25,28)5)50-36-34(45)32(43)30(41)20(4)48-36/h7,17-20,22-36,40-45H,8-16H2,1-6H3/t17-,18-,19-,20+,22+,23+,24-,25-,26-,27+,28-,29-,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+/m0/s1
InChIKey
RMIQIULKBBCLIL-KJXSMTROSA-N
Compound name
(2S,3R,4R,5R,6R)-2-methyl-6-[(1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethyl-14-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

722.42413 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.43141 264.1
[M+Na]+ 745.41335 261.7
[M+NH4]+ 740.45795 261.9
[M+K]+ 761.38729 269.7
[M-H]- 721.41685 255.8
[M+Na-2H]- 743.39880 273.4
[M]+ 722.42358 260.4
[M]- 722.42468 260.4
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

No patent data available for this compound.