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]+ 269.138346 162.8
[M+Na]+ 291.120288 166.3
[M-H]- 267.123794 162.7
[M+NH4]+ 286.164893 177.2
[M+K]+ 307.094228 165.1
[M+H-H2O]+ 251.128330 156.0
[M+HCOO]- 313.129271 180.9
[M+CH3COO]- 327.144921 193.2
[M+Na-2H]- 289.105736 163.6
[M]+ 268.13052142 165.3
[M]- 268.13161858 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.