CID 57346768

112339-46-5

Structural Information

Molecular Formula
C14H20O5
SMILES
CO[C@H](C[C@@H]([C@@H](CO)O)OCC1=CC=CC=C1)C=O
InChI
InChI=1S/C14H20O5/c1-18-12(8-15)7-14(13(17)9-16)19-10-11-5-3-2-4-6-11/h2-6,8,12-14,16-17H,7,9-10H2,1H3/t12-,13-,14+/m1/s1
InChIKey
WXQQZMRMLQLPTQ-MCIONIFRSA-N
Compound name
(2R,4S,5R)-5,6-dihydroxy-2-methoxy-4-phenylmethoxyhexanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.13107 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.13835 162.8
[M+Na]+ 291.12029 166.3
[M-H]- 267.12379 162.7
[M+NH4]+ 286.16489 177.2
[M+K]+ 307.09423 165.1
[M+H-H2O]+ 251.12833 156.0
[M+HCOO]- 313.12927 180.9
[M+CH3COO]- 327.14492 193.2
[M+Na-2H]- 289.10574 163.6
[M]+ 268.13052 165.3
[M]- 268.13162 165.3
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.