CID 11640420

2-(6-(4-aminophenoxy)-3-oxo-3h-xanthen-9-yl)benzoic acid

Structural Information

Molecular Formula
C26H17NO5
SMILES
C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)OC5=CC=C(C=C5)N)C(=O)O
InChI
InChI=1S/C26H17NO5/c27-15-5-8-17(9-6-15)31-18-10-12-22-24(14-18)32-23-13-16(28)7-11-21(23)25(22)19-3-1-2-4-20(19)26(29)30/h1-14H,27H2,(H,29,30)
InChIKey
GIERQYKZWFLVGR-UHFFFAOYSA-N
Compound name
2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

58
Patents

423.1107 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.11798 201.0
[M+Na]+ 446.09992 209.5
[M-H]- 422.10342 211.9
[M+NH4]+ 441.14452 209.5
[M+K]+ 462.07386 205.1
[M+H-H2O]+ 406.10796 189.8
[M+HCOO]- 468.10890 219.3
[M+CH3COO]- 482.12455 210.4
[M+Na-2H]- 444.08537 205.3
[M]+ 423.11015 203.1
[M]- 423.11125 203.1
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

patents stripe