CID 171666066

Fusicoccin 31

Structural Information

Molecular Formula
C37H61NO9
SMILES
C[C@H](CN1CCCCC1)C2=C3[C@H]([C@@H](C[C@@]\4(CC[C@@H](/C4=C/[C@]3([C@H](C2)O)C)COC)C)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(C)(C)C=C)O)O)O
InChI
InChI=1S/C37H61NO9/c1-8-35(3,4)45-21-27-30(41)31(42)32(43)34(46-27)47-33-26(39)18-36(5)13-12-23(20-44-7)25(36)17-37(6)28(40)16-24(29(33)37)22(2)19-38-14-10-9-11-15-38/h8,17,22-23,26-28,30-34,39-43H,1,9-16,18-21H2,2-7H3/b25-17-/t22-,23-,26-,27-,28+,30-,31+,32-,33+,34-,36+,37+/m1/s1
InChIKey
YTAKJTRHNAPYIG-SNBKJTGRSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[[(1Z,3R,4S,8R,9R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,11-dimethyl-6-[(2S)-1-piperidin-1-ylpropan-2-yl]-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.43463 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.44191 239.3
[M+Na]+ 686.42385 239.6
[M-H]- 662.42735 239.8
[M+NH4]+ 681.46845 240.6
[M+K]+ 702.39779 239.1
[M+H-H2O]+ 646.43189 235.4
[M+HCOO]- 708.43283 235.6
[M+CH3COO]- 722.44848 258.9
[M+Na-2H]- 684.40930 229.0
[M]+ 663.43408 237.3
[M]- 663.43518 237.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.