PubChemLite - 1-naphthalenecarboxylic acid, 4-[2-(2-chloro-11-ethyl-6,11-dihydro-5-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]- (C27H23ClN4O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=C(C5=CC=CC=C54)C(=O)O)C

InChI

InChI=1S/C27H23ClN4O4/c1-3-32-24-20(26(33)31(2)21-9-11-23(28)30-25(21)32)14-16(15-29-24)12-13-36-22-10-8-19(27(34)35)17-6-4-5-7-18(17)22/h4-11,14-15H,3,12-13H2,1-2H3,(H,34,35)

InChIKey

YKFNZRCKDWEXJC-UHFFFAOYSA-N

Compound name

4-[2-(5-chloro-2-ethyl-9-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]+	503.14806	223.2
[M+Na]+	525.13000	233.9
[M-H]-	501.13350	227.5
[M+NH4]+	520.17460	228.0
[M+K]+	541.10394	230.8
[M+H-H2O]+	485.13804	210.7
[M+HCOO]-	547.13898	229.3
[M+CH3COO]-	561.15463	229.5
[M+Na-2H]-	523.11545	224.7
[M]+	502.14023	227.0
[M]-	502.14133	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.14806

223.2

[M+Na]+

525.13000

233.9

[M-H]-

501.13350

227.5

[M+NH4]+

520.17460

228.0

[M+K]+

541.10394

230.8

[M+H-H2O]+

485.13804

210.7

[M+HCOO]-

547.13898

229.3

[M+CH3COO]-

561.15463

229.5

[M+Na-2H]-

523.11545

224.7

[M]+

502.14023

227.0

[M]-

502.14133

227.0

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-(2-chloro-11-ethyl-6,11-dihydro-5-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

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