CID 86287562

Nimbolide

Structural Information

Molecular Formula
C27H30O7
SMILES
CC1=C2[C@H](CC1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@H]6[C@H]4OC(=O)[C@@]6(C=CC5=O)C)C)CC(=O)OC)C
InChI
InChI=1S/C27H30O7/c1-13-15(14-7-9-32-12-14)10-16-20(13)27(4)17(11-19(29)31-5)26(3)18(28)6-8-25(2)22(26)21(23(27)33-16)34-24(25)30/h6-9,12,15-17,21-23H,10-11H2,1-5H3/t15?,16-,17+,21+,22-,23+,25+,26-,27+/m0/s1
InChIKey
JZIQWNPPBKFOPT-CEGILMFESA-N
Compound name
methyl 2-[(1R,2S,4S,9R,10S,11R,15R,18R)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12,16-dioxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

118
References

262
Patents

466.19916 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.20644 200.6
[M+Na]+ 489.18838 208.3
[M+NH4]+ 484.23298 211.3
[M+K]+ 505.16232 206.8
[M-H]- 465.19188 205.3
[M+Na-2H]- 487.17383 199.5
[M]+ 466.19861 203.4
[M]- 466.19971 203.4
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.