CID 179651

Limonin

Structural Information

Molecular Formula
C26H30O8
SMILES
C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C
InChI
InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1
InChIKey
KBDSLGBFQAGHBE-MSGMIQHVSA-N
Compound name
(1R,2R,7S,10R,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

255
References

7010
Patents

470.19406 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.20134 190.4
[M+Na]+ 493.18328 200.4
[M-H]- 469.18678 203.8
[M+NH4]+ 488.22788 203.6
[M+K]+ 509.15722 204.8
[M+H-H2O]+ 453.19132 186.5
[M+HCOO]- 515.19226 190.1
[M+CH3COO]- 529.20791 199.9
[M+Na-2H]- 491.16873 194.1
[M]+ 470.19351 198.0
[M]- 470.19461 198.0
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