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

119
References

272
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 202.8
[M+Na]+ 489.18838 212.2
[M-H]- 465.19188 214.7
[M+NH4]+ 484.23298 224.3
[M+K]+ 505.16232 210.3
[M+H-H2O]+ 449.19642 203.2
[M+HCOO]- 511.19736 213.3
[M+CH3COO]- 525.21301 213.5
[M+Na-2H]- 487.17383 199.7
[M]+ 466.19861 211.2
[M]- 466.19971 211.2
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.