PubChemLite - 1-naphthaleneacetic 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]-, hydrazide (C28H27ClN6O3)

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)CC(=O)NN)C

InChI

InChI=1S/C28H27ClN6O3/c1-3-35-26-21(28(37)34(2)22-9-11-24(29)32-27(22)35)14-17(16-31-26)12-13-38-23-10-8-18(15-25(36)33-30)19-6-4-5-7-20(19)23/h4-11,14,16H,3,12-13,15,30H2,1-2H3,(H,33,36)

InChIKey

UKTTXNSQSCUPPA-UHFFFAOYSA-N

Compound name

2-[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]naphthalen-1-yl]acetohydrazide

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]+	531.19058	233.2
[M+Na]+	553.17252	242.7
[M-H]-	529.17602	238.2
[M+NH4]+	548.21712	237.0
[M+K]+	569.14646	239.9
[M+H-H2O]+	513.18056	219.9
[M+HCOO]-	575.18150	241.7
[M+CH3COO]-	589.19715	238.7
[M+Na-2H]-	551.15797	235.2
[M]+	530.18275	235.9
[M]-	530.18385	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.19058

233.2

[M+Na]+

553.17252

242.7

[M-H]-

529.17602

238.2

[M+NH4]+

548.21712

237.0

[M+K]+

569.14646

239.9

[M+H-H2O]+

513.18056

219.9

[M+HCOO]-

575.18150

241.7

[M+CH3COO]-

589.19715

238.7

[M+Na-2H]-

551.15797

235.2

[M]+

530.18275

235.9

[M]-

530.18385

235.9

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

1-naphthaleneacetic 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]-, hydrazide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe