CID 492587

Chembl32125

Structural Information

Molecular Formula
C23H31N2O5P
SMILES
CCOP(=O)(OCC)OC1CC2=C(C=CC=C2N(C)CC#CC#CC(C)(C)C)NC1=O
InChI
InChI=1S/C23H31N2O5P/c1-7-28-31(27,29-8-2)30-21-17-18-19(24-22(21)26)13-12-14-20(18)25(6)16-11-9-10-15-23(3,4)5/h12-14,21H,7-8,16-17H2,1-6H3,(H,24,26)
InChIKey
KKACVYNFETULQR-UHFFFAOYSA-N
Compound name
[5-[6,6-dimethylhepta-2,4-diynyl(methyl)amino]-2-oxo-3,4-dihydro-1H-quinolin-3-yl] diethyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.19705 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.20433 199.0
[M+Na]+ 469.18627 205.7
[M-H]- 445.18977 198.4
[M+NH4]+ 464.23087 204.6
[M+K]+ 485.16021 200.6
[M+H-H2O]+ 429.19431 182.2
[M+HCOO]- 491.19525 205.5
[M+CH3COO]- 505.21090 242.3
[M+Na-2H]- 467.17172 195.9
[M]+ 446.19650 193.4
[M]- 446.19760 193.4
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

No patent data available for this compound.