Chebi:189491 (C25H22N2O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C2=C(N1)CCCC2=O)C3=CC=C(O3)CN4C(=O)C5=CC=CC=C5C4=O)C(=O)OC

InChI

InChI=1S/C25H22N2O6/c1-13-20(25(31)32-2)22(21-17(26-13)8-5-9-18(21)28)19-11-10-14(33-19)12-27-23(29)15-6-3-4-7-16(15)24(27)30/h3-4,6-7,10-11,22,26H,5,8-9,12H2,1-2H3

InChIKey

OJTFHUFNAFJJTC-UHFFFAOYSA-N

Compound name

methyl 4-[5-[(1,3-dioxoisoindol-2-yl)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

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]+	447.155076	205.8
[M+Na]+	469.137018	213.3
[M-H]-	445.140524	214.8
[M+NH4]+	464.181623	215.4
[M+K]+	485.110958	208.9
[M+H-H2O]+	429.145060	197.7
[M+HCOO]-	491.146001	218.3
[M+CH3COO]-	505.161651	214.3
[M+Na-2H]-	467.122466	200.4
[M]+	446.14725142	207.5
[M]-	446.14834858	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.155076

205.8

[M+Na]+

469.137018

213.3

[M-H]-

445.140524

214.8

[M+NH4]+

464.181623

215.4

[M+K]+

485.110958

208.9

[M+H-H2O]+

429.145060

197.7

[M+HCOO]-

491.146001

218.3

[M+CH3COO]-

505.161651

214.3

[M+Na-2H]-

467.122466

200.4

[M]+

446.14725142

207.5

[M]-

446.14834858

207.5

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

Chebi:189491

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe