CID 154699495

Ns00117260

Structural Information

Molecular Formula
C14H19NO7
SMILES
CC1=CC(=CC(=C1N)C)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O
InChI
InChI=1S/C14H19NO7/c1-5-3-7(4-6(2)8(5)15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h3-4,9-12,14,16-18H,15H2,1-2H3,(H,19,20)/t9-,10-,11+,12-,14?/m0/s1
InChIKey
AWRXPBKJZCAGIZ-ZAOAHOKWSA-N
Compound name
(2S,3S,4S,5R)-6-(4-amino-3,5-dimethylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.11615 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.12343 170.6
[M+Na]+ 336.10537 179.1
[M+NH4]+ 331.14997 174.2
[M+K]+ 352.07931 178.1
[M-H]- 312.10887 171.7
[M+Na-2H]- 334.09082 170.6
[M]+ 313.11560 171.5
[M]- 313.11670 171.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.