CID 24892727

Deoxylimonoate

Structural Information

Molecular Formula
C26H32O8
SMILES
CC1=C2CC(=O)O[C@H]([C@@]2(CC[C@@H]1[C@@]34COC(=O)C[C@@H]3OC([C@@H]4CC(=O)O)(C)C)C)C5=COC=C5
InChI
InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/t16-,18-,19-,23-,25+,26+/m0/s1
InChIKey
NLNLACOJSWLNHE-DYNITIQCSA-N
Compound name
2-[(3R,3aR,7aS)-3a-[(1R,6S,8aR)-1-(furan-3-yl)-5,8a-dimethyl-3-oxo-4,6,7,8-tetrahydro-1H-isochromen-6-yl]-2,2-dimethyl-6-oxo-3,4,7,7a-tetrahydrofuro[3,2-c]pyran-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

409
Patents

472.20972 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.216996 205.7
[M+Na]+ 495.198938 211.9
[M-H]- 471.202444 217.4
[M+NH4]+ 490.243543 218.7
[M+K]+ 511.172878 213.1
[M+H-H2O]+ 455.206980 202.2
[M+HCOO]- 517.207921 211.9
[M+CH3COO]- 531.223571 235.5
[M+Na-2H]- 493.184386 204.4
[M]+ 472.20917142 208.1
[M]- 472.21026858 208.1
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