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

383
Patents

472.20972 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.21700 205.7
[M+Na]+ 495.19894 211.9
[M-H]- 471.20244 217.4
[M+NH4]+ 490.24354 218.7
[M+K]+ 511.17288 213.1
[M+H-H2O]+ 455.20698 202.2
[M+HCOO]- 517.20792 211.9
[M+CH3COO]- 531.22357 235.5
[M+Na-2H]- 493.18439 204.4
[M]+ 472.20917 208.1
[M]- 472.21027 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