CID 78173372

Ns00117011

Structural Information

Molecular Formula
C20H22N2O7
SMILES
CC(=O)NC1=CC=C(C=C1)C2=CC=C(C=C2)NC3C(C(C(C(O3)C(=O)O)O)O)O
InChI
InChI=1S/C20H22N2O7/c1-10(23)21-13-6-2-11(3-7-13)12-4-8-14(9-5-12)22-19-17(26)15(24)16(25)18(29-19)20(27)28/h2-9,15-19,22,24-26H,1H3,(H,21,23)(H,27,28)
InChIKey
FOSFMZROUHWIBO-UHFFFAOYSA-N
Compound name
6-[4-(4-acetamidophenyl)anilino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

402.1427 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.149976 193.1
[M+Na]+ 425.131918 196.2
[M-H]- 401.135424 198.2
[M+NH4]+ 420.176523 198.7
[M+K]+ 441.105858 194.3
[M+H-H2O]+ 385.139960 184.0
[M+HCOO]- 447.140901 207.0
[M+CH3COO]- 461.156551 222.5
[M+Na-2H]- 423.117366 191.5
[M]+ 402.14215142 189.3
[M]- 402.14324858 189.3
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.