PubChemLite - 1-naphthaleneacetic acid, 4-[2-(11-ethyl-6,11-dihydro-5-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]- (C28H26N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H26N4O4/c1-3-32-26-22(28(35)31(2)23-9-6-13-29-27(23)32)15-18(17-30-26)12-14-36-24-11-10-19(16-25(33)34)20-7-4-5-8-21(20)24/h4-11,13,15,17H,3,12,14,16H2,1-2H3,(H,33,34)

InChIKey

MXUFLAJYIAUXLR-UHFFFAOYSA-N

Compound name

2-[4-[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]naphthalen-1-yl]acetic 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]+	483.20268	223.5
[M+Na]+	505.18462	231.5
[M-H]-	481.18812	227.7
[M+NH4]+	500.22922	227.6
[M+K]+	521.15856	228.7
[M+H-H2O]+	465.19266	210.9
[M+HCOO]-	527.19360	233.3
[M+CH3COO]-	541.20925	229.2
[M+Na-2H]-	503.17007	225.2
[M]+	482.19485	224.9
[M]-	482.19595	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.20268

223.5

[M+Na]+

505.18462

231.5

[M-H]-

481.18812

227.7

[M+NH4]+

500.22922

227.6

[M+K]+

521.15856

228.7

[M+H-H2O]+

465.19266

210.9

[M+HCOO]-

527.19360

233.3

[M+CH3COO]-

541.20925

229.2

[M+Na-2H]-

503.17007

225.2

[M]+

482.19485

224.9

[M]-

482.19595

224.9

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-(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

Literature stripe

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