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 177.0
[M-H]- 312.10887 173.0
[M+NH4]+ 331.14997 181.1
[M+K]+ 352.07931 175.8
[M+H-H2O]+ 296.11341 163.9
[M+HCOO]- 358.11435 184.3
[M+CH3COO]- 372.13000 203.7
[M+Na-2H]- 334.09082 168.3
[M]+ 313.11560 168.8
[M]- 313.11670 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.