PubChemLite - 2-naphthalenecarboxylic acid, 6-[2-(11-ethyl-6,11-dihydro-5-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-, hydrazide (C27H26N6O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC5=C(C=C4)C=C(C=C5)C(=O)NN)C

InChI

InChI=1S/C27H26N6O3/c1-3-33-24-22(27(35)32(2)23-5-4-11-29-25(23)33)13-17(16-30-24)10-12-36-21-9-8-18-14-20(26(34)31-28)7-6-19(18)15-21/h4-9,11,13-16H,3,10,12,28H2,1-2H3,(H,31,34)

InChIKey

CVFKKNAILQUBNL-UHFFFAOYSA-N

Compound name

6-[2-(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-2-carbohydrazide

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]+	483.21391	223.8
[M+Na]+	505.19585	231.6
[M-H]-	481.19935	229.1
[M+NH4]+	500.24045	228.1
[M+K]+	521.16979	229.4
[M+H-H2O]+	465.20389	210.9
[M+HCOO]-	527.20483	236.8
[M+CH3COO]-	541.22048	229.6
[M+Na-2H]-	503.18130	227.3
[M]+	482.20608	223.6
[M]-	482.20718	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.21391

223.8

[M+Na]+

505.19585

231.6

[M-H]-

481.19935

229.1

[M+NH4]+

500.24045

228.1

[M+K]+

521.16979

229.4

[M+H-H2O]+

465.20389

210.9

[M+HCOO]-

527.20483

236.8

[M+CH3COO]-

541.22048

229.6

[M+Na-2H]-

503.18130

227.3

[M]+

482.20608

223.6

[M]-

482.20718

223.6

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

2-naphthalenecarboxylic acid, 6-[2-(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