PubChemLite - 1-naphthaleneacetic acid, 4-[2-(11-ethyl-2-fluoro-6,11-dihydro-5-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]- (C28H25FN4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H25FN4O4/c1-3-33-26-21(28(36)32(2)22-9-11-24(29)31-27(22)33)14-17(16-30-26)12-13-37-23-10-8-18(15-25(34)35)19-6-4-5-7-20(19)23/h4-11,14,16H,3,12-13,15H2,1-2H3,(H,34,35)

InChIKey

LHNZRCBLDSVVOT-UHFFFAOYSA-N

Compound name

2-[4-[2-(2-ethyl-5-fluoro-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]+	501.19325	226.4
[M+Na]+	523.17519	235.4
[M-H]-	499.17869	229.7
[M+NH4]+	518.21979	230.1
[M+K]+	539.14913	232.3
[M+H-H2O]+	483.18323	213.1
[M+HCOO]-	545.18417	235.2
[M+CH3COO]-	559.19982	231.9
[M+Na-2H]-	521.16064	227.0
[M]+	500.18542	227.4
[M]-	500.18652	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.19325

226.4

[M+Na]+

523.17519

235.4

[M-H]-

499.17869

229.7

[M+NH4]+

518.21979

230.1

[M+K]+

539.14913

232.3

[M+H-H2O]+

483.18323

213.1

[M+HCOO]-

545.18417

235.2

[M+CH3COO]-

559.19982

231.9

[M+Na-2H]-

521.16064

227.0

[M]+

500.18542

227.4

[M]-

500.18652

227.4

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-2-fluoro-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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