CID 71581077

Tetranor-txb1

Structural Information

Molecular Formula

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

1
Annotation Hits: 1
References: 3
Patents: 316.1886 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

Patent stripe