CID 15959204

Chembl211322

Structural Information

Molecular Formula
C18H21ClN2O4
SMILES
CCCCC12CC1(C(=O)NC3=C2C=C(C=C3)Cl)C(=O)NCCC(=O)O
InChI
InChI=1S/C18H21ClN2O4/c1-2-3-7-17-10-18(17,15(24)20-8-6-14(22)23)16(25)21-13-5-4-11(19)9-12(13)17/h4-5,9H,2-3,6-8,10H2,1H3,(H,20,24)(H,21,25)(H,22,23)
InChIKey
PILFFSFQSAQLOR-UHFFFAOYSA-N
Compound name
3-[(7b-butyl-6-chloro-2-oxo-1,3-dihydrocyclopropa[c]quinoline-1a-carbonyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

364.119 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12628 182.0
[M+Na]+ 387.10822 190.9
[M-H]- 363.11172 183.4
[M+NH4]+ 382.15282 193.7
[M+K]+ 403.08216 184.7
[M+H-H2O]+ 347.11626 178.1
[M+HCOO]- 409.11720 191.4
[M+CH3COO]- 423.13285 214.7
[M+Na-2H]- 385.09367 186.0
[M]+ 364.11845 187.7
[M]- 364.11955 187.7
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.