CID 54688710

4,5-dehydro-l-iduronic acid

Structural Information

Molecular Formula

C₆H₈O₇

SMILES

[C@H]1([C@H](C(=C(O[C@H]1O)C(=O)O)O)O)O

InChI

InChI=1S/C6H8O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1,3,6-9,12H,(H,10,11)/t1-,3+,6+/m0/s1

InChIKey

BPCLKHIDDIVGBM-QEMYTOFESA-N

Compound name

(2R,3R,4R)-2,3,4,5-tetrahydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 192.02701 Da
Monoisotopic Mass: -1.8
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]+	193.034286	134.5
[M+Na]+	215.016228	142.1
[M-H]-	191.019734	132.8
[M+NH4]+	210.060833	149.5
[M+K]+	230.990168	141.6
[M+H-H2O]+	175.024270	129.9
[M+HCOO]-	237.025211	149.1
[M+CH3COO]-	251.040861	171.4
[M+Na-2H]-	213.001676	137.0
[M]+	192.02646142	132.3
[M]-	192.02755858	132.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.