PubChemLite - 2-[4-[2-(11-ethyl-2-fluoro-5-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-1-naphthyl]cyclopropanecarboxylic acid (C30H27FN4O4)

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)C6CC6C(=O)O)C

InChI

InChI=1S/C30H27FN4O4/c1-3-35-27-23(29(36)34(2)24-9-11-26(31)33-28(24)35)14-17(16-32-27)12-13-39-25-10-8-19(21-15-22(21)30(37)38)18-6-4-5-7-20(18)25/h4-11,14,16,21-22H,3,12-13,15H2,1-2H3,(H,37,38)

InChIKey

BPTXJFZSRZQLNX-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]cyclopropane-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]+	527.20894	237.5
[M+Na]+	549.19088	247.1
[M-H]-	525.19438	243.0
[M+NH4]+	544.23548	235.9
[M+K]+	565.16482	242.3
[M+H-H2O]+	509.19892	224.7
[M+HCOO]-	571.19986	245.9
[M+CH3COO]-	585.21551	241.7
[M+Na-2H]-	547.17633	235.5
[M]+	526.20111	239.7
[M]-	526.20221	239.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.20894

237.5

[M+Na]+

549.19088

247.1

[M-H]-

525.19438

243.0

[M+NH4]+

544.23548

235.9

[M+K]+

565.16482

242.3

[M+H-H2O]+

509.19892

224.7

[M+HCOO]-

571.19986

245.9

[M+CH3COO]-

585.21551

241.7

[M+Na-2H]-

547.17633

235.5

[M]+

526.20111

239.7

[M]-

526.20221

239.7

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

2-[4-[2-(11-ethyl-2-fluoro-5-methyl-6-oxo-dipyrido[[?],[?]][1,4]diazepin-8-yl)ethoxy]-1-naphthyl]cyclopropanecarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe