CID 491963

N-(4-chlorobenzyl)-2-(3-hydroxypropyl)-8-(4-morpholinylmethyl)-6-oxo-6h-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

Structural Information

Molecular Formula
C27H28ClN3O4
SMILES
C1COCCN1CC2=CC3=C4C(=C2)C(=O)C(=CN4C(=C3)CCCO)C(=O)NCC5=CC=C(C=C5)Cl
InChI
InChI=1S/C27H28ClN3O4/c28-21-5-3-18(4-6-21)15-29-27(34)24-17-31-22(2-1-9-32)14-20-12-19(13-23(25(20)31)26(24)33)16-30-7-10-35-11-8-30/h3-6,12-14,17,32H,1-2,7-11,15-16H2,(H,29,34)
InChIKey
AEKLHKRJHMWOJO-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-2-(3-hydroxypropyl)-6-(morpholin-4-ylmethyl)-9-oxo-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7,10-pentaene-10-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

493.17682 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.18410 219.6
[M+Na]+ 516.16604 226.3
[M-H]- 492.16954 226.7
[M+NH4]+ 511.21064 226.2
[M+K]+ 532.13998 219.7
[M+H-H2O]+ 476.17408 208.6
[M+HCOO]- 538.17502 229.1
[M+CH3COO]- 552.19067 226.4
[M+Na-2H]- 514.15149 219.4
[M]+ 493.17627 225.0
[M]- 493.17737 225.0
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.