CID 459765

Ethyl [4-(dimethylamino)anilino]-hydroxy-methyl-oxo-[?]carboxylate

Structural Information

Molecular Formula
C28H25N3O4
SMILES
CCOC(=O)C1=C2C3=CC=CC=C3C(=O)C4=C(C=CC(=C42)N(C1=O)C)NC5=CC=C(C=C5)N(C)C
InChI
InChI=1S/C28H25N3O4/c1-5-35-28(34)25-22-18-8-6-7-9-19(18)26(32)23-20(14-15-21(24(22)23)31(4)27(25)33)29-16-10-12-17(13-11-16)30(2)3/h6-15,29H,5H2,1-4H3
InChIKey
RBEDRYKMHBLAJW-UHFFFAOYSA-N
Compound name
ethyl 10-[4-(dimethylamino)anilino]-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-16-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.1845 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.19178 215.3
[M+Na]+ 490.17372 222.7
[M-H]- 466.17722 223.7
[M+NH4]+ 485.21832 224.9
[M+K]+ 506.14766 218.3
[M+H-H2O]+ 450.18176 203.0
[M+HCOO]- 512.18270 232.6
[M+CH3COO]- 526.19835 223.4
[M+Na-2H]- 488.15917 218.0
[M]+ 467.18395 221.2
[M]- 467.18505 221.2
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.