CID 71581077

Tetranor-txb1

Structural Information

Molecular Formula
C16H28O6
SMILES
CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)CCC(=O)O)O
InChI
InChI=1S/C16H28O6/c1-2-3-4-5-11(17)6-8-14-12(7-9-15(19)20)13(18)10-16(21)22-14/h6,8,11-14,16-18,21H,2-5,7,9-10H2,1H3,(H,19,20)/b8-6+/t11-,12-,13-,14+,16?/m0/s1
InChIKey
AXWSHCHWXXNNKN-GIGVETMCSA-N
Compound name
3-[(2R,3S,4S)-4,6-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]oxan-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

316.1886 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.19588 177.6
[M+Na]+ 339.17782 179.7
[M-H]- 315.18132 174.9
[M+NH4]+ 334.22242 188.0
[M+K]+ 355.15176 177.4
[M+H-H2O]+ 299.18586 171.5
[M+HCOO]- 361.18680 188.1
[M+CH3COO]- 375.20245 199.8
[M+Na-2H]- 337.16327 174.0
[M]+ 316.18805 176.1
[M]- 316.18915 176.1
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

No patent data available for this compound.