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
4
Annotation Hits

154
References

117
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 185.3
[M+Na]+ 365.19344 186.9
[M-H]- 341.19694 182.2
[M+NH4]+ 360.23804 194.6
[M+K]+ 381.16738 183.6
[M+H-H2O]+ 325.20148 178.9
[M+HCOO]- 387.20242 195.3
[M+CH3COO]- 401.21807 204.4
[M+Na-2H]- 363.17889 180.7
[M]+ 342.20367 183.7
[M]- 342.20477 183.7
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

No patent data available for this compound.