CID 16073860

Schembl6697128

Structural Information

Molecular Formula
C23H26ClN3O4
SMILES
CN1C=C(C(=O)C2=C1C=CC(=C2)CN(CCO)CCO)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C23H26ClN3O4/c1-26-15-20(23(31)25-13-16-2-5-18(24)6-3-16)22(30)19-12-17(4-7-21(19)26)14-27(8-10-28)9-11-29/h2-7,12,15,28-29H,8-11,13-14H2,1H3,(H,25,31)
InChIKey
OPOYERHLCOVBHC-UHFFFAOYSA-N
Compound name
6-[[bis(2-hydroxyethyl)amino]methyl]-N-[(4-chlorophenyl)methyl]-1-methyl-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

443.1612 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.16848 204.8
[M+Na]+ 466.15042 211.2
[M-H]- 442.15392 209.5
[M+NH4]+ 461.19502 213.4
[M+K]+ 482.12436 205.2
[M+H-H2O]+ 426.15846 195.6
[M+HCOO]- 488.15940 219.6
[M+CH3COO]- 502.17505 234.7
[M+Na-2H]- 464.13587 205.9
[M]+ 443.16065 210.4
[M]- 443.16175 210.4
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.