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
2
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]+ 314.123426 170.6
[M+Na]+ 336.105368 177.0
[M-H]- 312.108874 173.0
[M+NH4]+ 331.149973 181.1
[M+K]+ 352.079308 175.8
[M+H-H2O]+ 296.113410 163.9
[M+HCOO]- 358.114351 184.3
[M+CH3COO]- 372.130001 203.7
[M+Na-2H]- 334.090816 168.3
[M]+ 313.11560142 168.8
[M]- 313.11669858 168.8
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.