CID 154699678

Ns00117423

Structural Information

Molecular Formula
C18H19NO6
SMILES
C1=CC=C(C=C1)N(C2C(C(C(C(O2)C(=O)O)O)O)O)C3=CC=CC=C3
InChI
InChI=1S/C18H19NO6/c20-13-14(21)16(18(23)24)25-17(15(13)22)19(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,13-17,20-22H,(H,23,24)
InChIKey
IJMCZAXZUZCSEO-UHFFFAOYSA-N
Compound name
3,4,5-trihydroxy-6-(N-phenylanilino)oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.12125 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.12853 179.3
[M+Na]+ 368.11047 189.9
[M+NH4]+ 363.15507 184.6
[M+K]+ 384.08441 186.6
[M-H]- 344.11397 184.2
[M+Na-2H]- 366.09592 184.4
[M]+ 345.12070 181.8
[M]- 345.12180 181.8
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.