CID 154814366

2550997-50-5

Structural Information

Molecular Formula
C7H12O5
SMILES
C[C@@]1(C[C@@H]([C@@H](CO1)O)O)C(=O)O
InChI
InChI=1S/C7H12O5/c1-7(6(10)11)2-4(8)5(9)3-12-7/h4-5,8-9H,2-3H2,1H3,(H,10,11)/t4-,5+,7+/m0/s1
InChIKey
NSNMFWKACGLDJE-HBPOCXIASA-N
Compound name
(2R,4S,5R)-4,5-dihydroxy-2-methyloxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.06847 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.075746 134.5
[M+Na]+ 199.057688 141.0
[M-H]- 175.061194 134.8
[M+NH4]+ 194.102293 153.3
[M+K]+ 215.031628 141.3
[M+H-H2O]+ 159.065730 130.8
[M+HCOO]- 221.066671 150.1
[M+CH3COO]- 235.082321 171.3
[M+Na-2H]- 197.043136 139.2
[M]+ 176.06792142 131.5
[M]- 176.06901858 131.5
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.