CID 5278412

Schembl6788381

Structural Information

Molecular Formula
C27H28ClN3O4
SMILES
CN1C=C(C(=O)C2=CC(=CC(=C21)C#CCCO)CN3CCOCC3)C(=O)NCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C27H28ClN3O4/c1-30-18-24(27(34)29-16-19-5-7-22(28)8-6-19)26(33)23-15-20(17-31-9-12-35-13-10-31)14-21(25(23)30)4-2-3-11-32/h5-8,14-15,18,32H,3,9-13,16-17H2,1H3,(H,29,34)
InChIKey
MGWPYFURPLZGBR-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)methyl]-8-(4-hydroxybut-1-ynyl)-1-methyl-6-(morpholin-4-ylmethyl)-4-oxoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
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 220.0
[M+Na]+ 516.16604 228.3
[M-H]- 492.16954 222.3
[M+NH4]+ 511.21064 222.5
[M+K]+ 532.13998 218.2
[M+H-H2O]+ 476.17408 202.6
[M+HCOO]- 538.17502 223.0
[M+CH3COO]- 552.19067 223.9
[M+Na-2H]- 514.15149 217.2
[M]+ 493.17627 215.4
[M]- 493.17737 215.4
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.