3-pyridinecarboxylic acid, 6-[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]-3-methylphenyl]- (C29H27N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H27N5O4/c1-4-34-26-22(28(35)33(3)24-6-5-12-30-27(24)34)15-19(16-32-26)11-13-38-25-10-8-20(14-18(25)2)23-9-7-21(17-31-23)29(36)37/h5-10,12,14-17H,4,11,13H2,1-3H3,(H,36,37)

InChIKey

VJKPDMOHWZDWGL-UHFFFAOYSA-N

Compound name

6-[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]-3-methylphenyl]pyridine-3-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]+	510.213576	233.2
[M+Na]+	532.195518	241.5
[M-H]-	508.199024	238.5
[M+NH4]+	527.240123	233.9
[M+K]+	548.169458	238.6
[M+H-H2O]+	492.203560	218.6
[M+HCOO]-	554.204501	242.6
[M+CH3COO]-	568.220151	238.1
[M+Na-2H]-	530.180966	233.0
[M]+	509.20575142	234.3
[M]-	509.20684858	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.213576

233.2

[M+Na]+

532.195518

241.5

[M-H]-

508.199024

238.5

[M+NH4]+

527.240123

233.9

[M+K]+

548.169458

238.6

[M+H-H2O]+

492.203560

218.6

[M+HCOO]-

554.204501

242.6

[M+CH3COO]-

568.220151

238.1

[M+Na-2H]-

530.180966

233.0

[M]+

509.20575142

234.3

[M]-

509.20684858

234.3

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

3-pyridinecarboxylic acid, 6-[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]-3-methylphenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe