CID 502080

Schembl4991066

Structural Information

Molecular Formula

SMILES

CC1C2=C(CN1)C=C(C=C2)C3=C(C4=C(C=C3)C(=O)C(=CN4C5CC5)C(=O)O)OC

InChI

InChI=1S/C23H22N2O4/c1-12-16-6-3-13(9-14(16)10-24-12)17-7-8-18-20(22(17)29-2)25(15-4-5-15)11-19(21(18)26)23(27)28/h3,6-9,11-12,15,24H,4-5,10H2,1-2H3,(H,27,28)

InChIKey

LWJLLBOVJVEMCG-UHFFFAOYSA-N

Compound name

1-cyclopropyl-8-methoxy-7-(1-methyl-2,3-dihydro-1H-isoindol-5-yl)-4-oxoquinoline-3-carboxylic acid

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 31
Patents: 390.15796 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	391.16524	194.5
[M+Na]+	413.14718	205.1
[M-H]-	389.15068	201.7
[M+NH4]+	408.19178	201.2
[M+K]+	429.12112	196.8
[M+H-H2O]+	373.15522	186.5
[M+HCOO]-	435.15616	208.9
[M+CH3COO]-	449.17181	203.2
[M+Na-2H]-	411.13263	193.2
[M]+	390.15741	198.2
[M]-	390.15851	198.2

Literature stripe

Patent stripe