CID 25022666

Isolimonic acid 16->17-lactone

Structural Information

Molecular Formula
C26H32O9
SMILES
CC1(C2CC(=O)C3(C(C2(CO1)C(CC(=O)O)O)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C
InChI
InChI=1S/C26H32O9/c1-22(2)15-9-16(27)24(4)14(25(15,12-33-22)17(28)10-18(29)30)5-7-23(3)19(13-6-8-32-11-13)34-21(31)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28H,5,7,9-10,12H2,1-4H3,(H,29,30)
InChIKey
SZSLZBYOLTYIOE-UHFFFAOYSA-N
Compound name
3-[7-(furan-3-yl)-1,8,15,15-tetramethyl-5,18-dioxo-3,6,14-trioxapentacyclo[9.7.0.02,4.02,8.012,16]octadecan-12-yl]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 197.9
[M+Na]+ 511.19384 206.1
[M-H]- 487.19734 207.2
[M+NH4]+ 506.23844 210.0
[M+K]+ 527.16778 209.6
[M+H-H2O]+ 471.20188 197.4
[M+HCOO]- 533.20282 197.0
[M+CH3COO]- 547.21847 206.0
[M+Na-2H]- 509.17929 201.1
[M]+ 488.20407 206.4
[M]- 488.20517 206.4
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.