CID 21186858

P-papa-glc

Structural Information

Molecular Formula
C13H17NO7
SMILES
C1=CC(=CC=C1C(=O)OC2C(C(C(C(O2)CO)O)O)O)N
InChI
InChI=1S/C13H17NO7/c14-7-3-1-6(2-4-7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2
InChIKey
DZWLQKNUQNGEPR-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-aminobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

299.1005 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.10778 165.7
[M+Na]+ 322.08972 170.9
[M-H]- 298.09322 167.5
[M+NH4]+ 317.13432 176.2
[M+K]+ 338.06366 169.6
[M+H-H2O]+ 282.09776 158.7
[M+HCOO]- 344.09870 179.9
[M+CH3COO]- 358.11435 197.1
[M+Na-2H]- 320.07517 165.4
[M]+ 299.09995 162.6
[M]- 299.10105 162.6
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.