PubChemLite - 1-naphthalenecarboxylic acid, 4-[2-(11-ethyl-2-fluoro-6,11-dihydro-4-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]- (C27H23FN4O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=C(C=N2)CCOC3=CC=C(C4=CC=CC=C43)C(=O)O)C(=O)NC5=C1N=C(C=C5C)F

InChI

InChI=1S/C27H23FN4O4/c1-3-32-24-20(26(33)31-23-15(2)12-22(28)30-25(23)32)13-16(14-29-24)10-11-36-21-9-8-19(27(34)35)17-6-4-5-7-18(17)21/h4-9,12-14H,3,10-11H2,1-2H3,(H,31,33)(H,34,35)

InChIKey

LOHLVFYDQAQALV-UHFFFAOYSA-N

Compound name

4-[2-(2-ethyl-5-fluoro-7-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-13-yl)ethoxy]naphthalene-1-carboxylic acid

Related CIDs

2D Structure

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]+	487.17760	222.3
[M+Na]+	509.15954	231.3
[M-H]-	485.16304	224.7
[M+NH4]+	504.20414	226.0
[M+K]+	525.13348	227.9
[M+H-H2O]+	469.16758	209.7
[M+HCOO]-	531.16852	230.1
[M+CH3COO]-	545.18417	227.7
[M+Na-2H]-	507.14499	223.1
[M]+	486.16977	221.6
[M]-	486.17087	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.17760

222.3

[M+Na]+

509.15954

231.3

[M-H]-

485.16304

224.7

[M+NH4]+

504.20414

226.0

[M+K]+

525.13348

227.9

[M+H-H2O]+

469.16758

209.7

[M+HCOO]-

531.16852

230.1

[M+CH3COO]-

545.18417

227.7

[M+Na-2H]-

507.14499

223.1

[M]+

486.16977

221.6

[M]-

486.17087

221.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-naphthalenecarboxylic acid, 4-[2-(11-ethyl-2-fluoro-6,11-dihydro-4-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe