CID 21156044

5-isobenzofurancarboxylic acid, 1-[4-(diethylamino)-2-hydroxyphenyl]-1-[2-ethoxy-5-(phenylamino)phenyl]-1,3-dihydro-3-oxo-

Structural Information

Molecular Formula
C33H32N2O6
SMILES
CCN(CC)C1=CC(=C(C=C1)C2(C3=C(C=C(C=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)24-14-16-27(29(36)20-24)33(26-15-12-21(31(37)38)18-25(26)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
QPCICUHOJKSJSD-UHFFFAOYSA-N
Compound name
1-(5-anilino-2-ethoxyphenyl)-1-[4-(diethylamino)-2-hydroxyphenyl]-3-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 236.8
[M+Na]+ 575.21522 249.8
[M+NH4]+ 570.25982 243.0
[M+K]+ 591.18916 242.5
[M-H]- 551.21872 245.9
[M+Na-2H]- 573.20067 244.8
[M]+ 552.22545 241.3
[M]- 552.22655 241.3
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.