CID 71511033

Fusicoccin j

Structural Information

Molecular Formula
C32H52O9
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)O)O)C(C)C)O)C)COC
InChI
InChI=1S/C32H52O9/c1-9-31(5,6)39-15-22-26(35)27(36)28(37)30(40-22)41-29-24-20(16(2)3)12-23(33)32(24,7)13-21-18(14-38-8)10-11-19(21)17(4)25(29)34/h9,13,16-19,22-23,25-30,33-37H,1,10-12,14-15H2,2-8H3/b21-13-/t17-,18-,19+,22-,23+,25-,26-,27+,28-,29-,30-,32+/m1/s1
InChIKey
FEQSXXYJWMCXJX-FMYGVZKHSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[[(1E,3R,4S,8R,9R,10R,11S,14S)-4,9-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-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
2
Annotation Hits

2
References

119
Patents

580.36115 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.36843 226.9
[M+Na]+ 603.35037 227.3
[M+NH4]+ 598.39497 227.2
[M+K]+ 619.32431 225.5
[M-H]- 579.35387 226.0
[M+Na-2H]- 601.33582 222.2
[M]+ 580.36060 226.5
[M]- 580.36170 226.5
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

patents stripe