PubChemLite - 1h-indene-4-carboxylic acid, 7-[2-(2-chloro-11-ethyl-6,11-dihydro-5-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-2,3-dihydro- (C26H25ClN4O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCOC4=C5CCCC5=C(C=C4)C(=O)O)C

InChI

InChI=1S/C26H25ClN4O4/c1-3-31-23-19(25(32)30(2)20-8-10-22(27)29-24(20)31)13-15(14-28-23)11-12-35-21-9-7-18(26(33)34)16-5-4-6-17(16)21/h7-10,13-14H,3-6,11-12H2,1-2H3,(H,33,34)

InChIKey

NAIGWXAPSYSHFP-UHFFFAOYSA-N

Compound name

7-[2-(5-chloro-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]-2,3-dihydro-1H-indene-4-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]+	493.16371	220.4
[M+Na]+	515.14565	230.5
[M-H]-	491.14915	225.1
[M+NH4]+	510.19025	227.4
[M+K]+	531.11959	226.9
[M+H-H2O]+	475.15369	209.0
[M+HCOO]-	537.15463	226.4
[M+CH3COO]-	551.17028	227.0
[M+Na-2H]-	513.13110	218.3
[M]+	492.15588	223.5
[M]-	492.15698	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.16371

220.4

[M+Na]+

515.14565

230.5

[M-H]-

491.14915

225.1

[M+NH4]+

510.19025

227.4

[M+K]+

531.11959

226.9

[M+H-H2O]+

475.15369

209.0

[M+HCOO]-

537.15463

226.4

[M+CH3COO]-

551.17028

227.0

[M+Na-2H]-

513.13110

218.3

[M]+

492.15588

223.5

[M]-

492.15698

223.5

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

1h-indene-4-carboxylic acid, 7-[2-(2-chloro-11-ethyl-6,11-dihydro-5-methyl-6-oxo-5h-dipyrido[2,3-e:3',2'-b][1,4]diazepin-8-yl)ethoxy]-2,3-dihydro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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