CID 3010834

Schembl6692123

Structural Information

Molecular Formula
C21H22ClN3O4
SMILES
CN1C=C(C(=O)C2=C1N=C(C(=C2)CCCO)OC)C(=O)NCC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H22ClN3O4/c1-25-12-17(20(28)23-11-13-5-7-15(22)8-6-13)18(27)16-10-14(4-3-9-26)21(29-2)24-19(16)25/h5-8,10,12,26H,3-4,9,11H2,1-2H3,(H,23,28)
InChIKey
AWOARZTZSKIEAW-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-6-(3-hydroxypropyl)-7-methoxy-1-methyl-4-oxo-1,8-naphthyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

415.12988 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.13716 197.6
[M+Na]+ 438.11910 206.9
[M-H]- 414.12260 201.6
[M+NH4]+ 433.16370 206.6
[M+K]+ 454.09304 200.4
[M+H-H2O]+ 398.12714 188.0
[M+HCOO]- 460.12808 211.5
[M+CH3COO]- 474.14373 226.6
[M+Na-2H]- 436.10455 199.5
[M]+ 415.12933 204.5
[M]- 415.13043 204.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe