CID 447573

Fusicoccin

Structural Information

Molecular Formula
C36H56O12
SMILES
C[C@@H]1[C@@H]\2CC[C@@H](/C2=C/[C@]3([C@H](CC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(C)(C)C=C)O)OC(=O)C)O)[C@H](C)COC(=O)C)O)C)COC
InChI
InChI=1S/C36H56O12/c1-10-35(6,7)45-17-26-30(41)33(46-21(5)38)31(42)34(47-26)48-32-28-24(18(2)15-44-20(4)37)13-27(39)36(28,8)14-25-22(16-43-9)11-12-23(25)19(3)29(32)40/h10,14,18-19,22-23,26-27,29-34,39-42H,1,11-13,15-17H2,2-9H3/b25-14-/t18-,19-,22-,23+,26-,27+,29-,30-,31-,32-,33+,34-,36+/m1/s1
InChIKey
KXTYBXCEQOANSX-WYKQKOHHSA-N
Compound name
[(2S)-2-[(1E,3R,4S,8R,9R,10R,11S,14S)-8-[(2S,3R,4S,5R,6R)-4-acetyloxy-3,5-dihydroxy-6-(2-methylbut-3-en-2-yloxymethyl)oxan-2-yl]oxy-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl] acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

196
References

45
Patents

680.3772 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.38448 236.5
[M+Na]+ 703.36642 237.4
[M-H]- 679.36992 237.2
[M+NH4]+ 698.41102 237.7
[M+K]+ 719.34036 238.3
[M+H-H2O]+ 663.37446 233.8
[M+HCOO]- 725.37540 235.0
[M+CH3COO]- 739.39105 261.9
[M+Na-2H]- 701.35187 275.6
[M]+ 680.37665 270.4
[M]- 680.37775 270.4
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

patents stripe