PubChemLite - Schembl14290548 (C28H29N5O5)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC=CC5=C4CCCN5C(=O)CC(=O)O)C

InChI

InChI=1S/C28H29N5O5/c1-3-32-26-20(28(37)31(2)22-9-5-12-29-27(22)32)15-18(17-30-26)11-14-38-23-10-4-8-21-19(23)7-6-13-33(21)24(34)16-25(35)36/h4-5,8-10,12,15,17H,3,6-7,11,13-14,16H2,1-2H3,(H,35,36)

InChIKey

WJGGTRQEZZMMFR-UHFFFAOYSA-N

Compound name

3-[5-[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]-3,4-dihydro-2H-quinolin-1-yl]-3-oxopropanoic 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]+	516.22414	228.6
[M+Na]+	538.20608	234.6
[M-H]-	514.20958	230.9
[M+NH4]+	533.25068	229.8
[M+K]+	554.18002	232.5
[M+H-H2O]+	498.21412	215.0
[M+HCOO]-	560.21506	233.8
[M+CH3COO]-	574.23071	232.4
[M+Na-2H]-	536.19153	228.1
[M]+	515.21631	228.0
[M]-	515.21741	228.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.22414

228.6

[M+Na]+

538.20608

234.6

[M-H]-

514.20958

230.9

[M+NH4]+

533.25068

229.8

[M+K]+

554.18002

232.5

[M+H-H2O]+

498.21412

215.0

[M+HCOO]-

560.21506

233.8

[M+CH3COO]-

574.23071

232.4

[M+Na-2H]-

536.19153

228.1

[M]+

515.21631

228.0

[M]-

515.21741

228.0

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

Schembl14290548

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe