CID 46173816

Limonoate a-ring-lactone

Structural Information

Molecular Formula
C26H32O9
SMILES
C[C@]1(CC[C@H]2[C@]([C@@]13[C@H](O3)C(=O)O)(C(=O)C[C@@H]4[C@@]25COC(=O)C[C@@H]5OC4(C)C)C)[C@H](C6=COC=C6)O
InChI
InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15)12-33-18(28)10-17(25)34-22)5-7-23(3,19(29)13-6-8-32-11-13)26(24)20(35-26)21(30)31/h6,8,11,14-15,17,19-20,29H,5,7,9-10,12H2,1-4H3,(H,30,31)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1
InChIKey
JQTDUZWQZNXSOU-MSGMIQHVSA-N
Compound name
(1R,2R,2'S,5S,6R,7R,10R,13S)-5-[(S)-furan-3-yl(hydroxy)methyl]-5,7,11,11-tetramethyl-8,15-dioxospiro[12,16-dioxatetracyclo[8.7.0.01,13.02,7]heptadecane-6,3'-oxirane]-2'-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

488.20462 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.21190 197.6
[M+Na]+ 511.19384 205.6
[M-H]- 487.19734 208.3
[M+NH4]+ 506.23844 209.2
[M+K]+ 527.16778 209.7
[M+H-H2O]+ 471.20188 197.3
[M+HCOO]- 533.20282 197.2
[M+CH3COO]- 547.21847 205.9
[M+Na-2H]- 509.17929 200.1
[M]+ 488.20407 204.5
[M]- 488.20517 204.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe