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 177.8
[M+Na]+ 368.11047 181.3
[M-H]- 344.11397 184.0
[M+NH4]+ 363.15507 186.4
[M+K]+ 384.08441 179.8
[M+H-H2O]+ 328.11851 169.1
[M+HCOO]- 390.11945 192.6
[M+CH3COO]- 404.13510 208.6
[M+Na-2H]- 366.09592 178.3
[M]+ 345.12070 174.2
[M]- 345.12180 174.2
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.