CID 51716

72880-48-9

Structural Information

Molecular Formula
C13H17NO6
SMILES
C[C@H]1[C@H]([C@@H]([C@@H]([C@H](O1)NC2=CC=C(C=C2)C(=O)O)O)O)O
InChI
InChI=1S/C13H17NO6/c1-6-9(15)10(16)11(17)12(20-6)14-8-4-2-7(3-5-8)13(18)19/h2-6,9-12,14-17H,1H3,(H,18,19)/t6-,9+,10-,11-,12-/m0/s1
InChIKey
WOQRPBXJCRJRBC-UHUARQJVSA-N
Compound name
4-[[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

283.1056 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.112876 162.6
[M+Na]+ 306.094818 168.0
[M-H]- 282.098324 164.9
[M+NH4]+ 301.139423 174.1
[M+K]+ 322.068758 166.3
[M+H-H2O]+ 266.102860 155.9
[M+HCOO]- 328.103801 177.3
[M+CH3COO]- 342.119451 195.6
[M+Na-2H]- 304.080266 163.2
[M]+ 283.10505142 159.1
[M]- 283.10614858 159.1
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.