CID 16073862

Schembl6696197

Structural Information

Molecular Formula
C24H26ClN3O3
SMILES
CN1C=C(C(=O)C2=C1C=CC(=C2)CN3CCCOCC3)C(=O)NCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C24H26ClN3O3/c1-27-16-21(24(30)26-14-17-3-6-19(25)7-4-17)23(29)20-13-18(5-8-22(20)27)15-28-9-2-11-31-12-10-28/h3-8,13,16H,2,9-12,14-15H2,1H3,(H,26,30)
InChIKey
ZYBMINZACUVBHD-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-1-methyl-6-(1,4-oxazepan-4-ylmethyl)-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

439.16626 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.17354 207.6
[M+Na]+ 462.15548 213.9
[M-H]- 438.15898 216.1
[M+NH4]+ 457.20008 214.0
[M+K]+ 478.12942 213.1
[M+H-H2O]+ 422.16352 196.3
[M+HCOO]- 484.16446 218.0
[M+CH3COO]- 498.18011 215.0
[M+Na-2H]- 460.14093 208.3
[M]+ 439.16571 206.2
[M]- 439.16681 206.2
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

patents stripe