CID 5283138

2,3-dinor-txb2

Structural Information

Molecular Formula
C18H30O6
SMILES
CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\CC(=O)O)O
InChI
InChI=1S/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/b6-5-,11-10+/t13-,14-,15-,16+,18?/m0/s1
InChIKey
RJHNVFKNIJQTQF-LMIBIYGPSA-N
Compound name
(Z)-5-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]pent-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

154
References

140
Patents

342.20422 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.21150 184.9
[M+Na]+ 365.19344 190.0
[M+NH4]+ 360.23804 187.2
[M+K]+ 381.16738 187.2
[M-H]- 341.19694 182.3
[M+Na-2H]- 363.17889 181.2
[M]+ 342.20367 184.1
[M]- 342.20477 184.1
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