CID 116704

Dtxsid90887741

Structural Information

Molecular Formula
C34H34N2O6
SMILES
CCN(CC)C1=CC(=C(C=C1)C2(C3=C(C=CC(=C3)C(=O)O)C(=O)O2)C4=C(C=C(C(=C4)NC5=CC=CC=C5)C)OCC)O
InChI
InChI=1S/C34H34N2O6/c1-5-36(6-2)24-14-16-26(30(37)19-24)34(27-18-22(32(38)39)13-15-25(27)33(40)42-34)28-20-29(21(4)17-31(28)41-7-3)35-23-11-9-8-10-12-23/h8-20,35,37H,5-7H2,1-4H3,(H,38,39)
InChIKey
HHRJYJYCVVVXJZ-UHFFFAOYSA-N
Compound name
3-(5-anilino-2-ethoxy-4-methylphenyl)-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

566.2417 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.24898 240.3
[M+Na]+ 589.23092 244.9
[M-H]- 565.23442 253.4
[M+NH4]+ 584.27552 245.6
[M+K]+ 605.20486 242.2
[M+H-H2O]+ 549.23896 229.1
[M+HCOO]- 611.23990 257.5
[M+CH3COO]- 625.25555 261.9
[M+Na-2H]- 587.21637 237.2
[M]+ 566.24115 245.5
[M]- 566.24225 245.6
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.