CID 21156043

71799-69-4

Structural Information

Molecular Formula
C33H32N2O6
SMILES
CCN(CC)C1=CC(=C(C=C1)C2(C3=C(C=CC(=C3)C(=O)O)C(=O)O2)C4=C(C=CC(=C4)NC5=CC=CC=C5)OCC)O
InChI
InChI=1S/C33H32N2O6/c1-4-35(5-2)24-14-16-26(29(36)20-24)33(27-18-21(31(37)38)12-15-25(27)32(39)41-33)28-19-23(13-17-30(28)40-6-3)34-22-10-8-7-9-11-22/h7-20,34,36H,4-6H2,1-3H3,(H,37,38)
InChIKey
XFNQNJLFAQFDND-UHFFFAOYSA-N
Compound name
3-(5-anilino-2-ethoxyphenyl)-3-[4-(diethylamino)-2-hydroxyphenyl]-1-oxo-2-benzofuran-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.226 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.23328 235.4
[M+Na]+ 575.21522 239.7
[M-H]- 551.21872 248.3
[M+NH4]+ 570.25982 241.0
[M+K]+ 591.18916 237.0
[M+H-H2O]+ 535.22326 224.2
[M+HCOO]- 597.22420 253.0
[M+CH3COO]- 611.23985 257.6
[M+Na-2H]- 573.20067 233.5
[M]+ 552.22545 239.9
[M]- 552.22655 239.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.