CID 51716

4-((6-deoxy-alpha-l-mannopyranosyl)amino)benzoic acid sodium salt

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

4
Patents

283.1056 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11288 162.6
[M+Na]+ 306.09482 168.0
[M-H]- 282.09832 164.9
[M+NH4]+ 301.13942 174.1
[M+K]+ 322.06876 166.3
[M+H-H2O]+ 266.10286 155.9
[M+HCOO]- 328.10380 177.3
[M+CH3COO]- 342.11945 195.6
[M+Na-2H]- 304.08027 163.2
[M]+ 283.10505 159.1
[M]- 283.10615 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.