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
1
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]+ 403.14998 193.1
[M+Na]+ 425.13192 196.2
[M-H]- 401.13542 198.2
[M+NH4]+ 420.17652 198.7
[M+K]+ 441.10586 194.3
[M+H-H2O]+ 385.13996 184.0
[M+HCOO]- 447.14090 207.0
[M+CH3COO]- 461.15655 222.5
[M+Na-2H]- 423.11737 191.5
[M]+ 402.14215 189.3
[M]- 402.14325 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.