PubChemLite - 1-naphthalenecarboxylic acid, 4-[2-(2-chloro-11-ethyl-6,11-dihydro-4-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=C(C=N2)CCOC3=CC=C(C4=CC=CC=C43)C(=O)O)C(=O)NC5=C1N=C(C=C5C)Cl

InChI

InChI=1S/C27H23ClN4O4/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

CPAZCZUHDNJYII-UHFFFAOYSA-N

Compound name

4-[2-(5-chloro-2-ethyl-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]+	503.14806	223.1
[M+Na]+	525.13000	233.4
[M-H]-	501.13350	226.3
[M+NH4]+	520.17460	227.3
[M+K]+	541.10394	229.8
[M+H-H2O]+	485.13804	211.1
[M+HCOO]-	547.13898	227.9
[M+CH3COO]-	561.15463	228.9
[M+Na-2H]-	523.11545	224.4
[M]+	502.14023	225.4
[M]-	502.14133	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.14806

223.1

[M+Na]+

525.13000

233.4

[M-H]-

501.13350

226.3

[M+NH4]+

520.17460

227.3

[M+K]+

541.10394

229.8

[M+H-H2O]+

485.13804

211.1

[M+HCOO]-

547.13898

227.9

[M+CH3COO]-

561.15463

228.9

[M+Na-2H]-

523.11545

224.4

[M]+

502.14023

225.4

[M]-

502.14133

225.4

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-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

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