PubChemLite - Nsc249912 (C25H25ClN2O5)

Structural Information

Molecular Formula

SMILES

CCC(C1=C(C(=O)N2CC3=C(C4=CC=CC=C4N=C3C2=C1)Cl)C(=O)OCC)C(=O)OC(C)C

InChI

InChI=1S/C25H25ClN2O5/c1-5-14(24(30)33-13(3)4)16-11-19-22-17(21(26)15-9-7-8-10-18(15)27-22)12-28(19)23(29)20(16)25(31)32-6-2/h7-11,13-14H,5-6,12H2,1-4H3

InChIKey

MBBIETNEHVOPTI-UHFFFAOYSA-N

Compound name

ethyl 12-chloro-9-oxo-7-(1-oxo-1-propan-2-yloxybutan-2-yl)-11H-indolizino[1,2-b]quinoline-8-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]+	469.15248	210.7
[M+Na]+	491.13442	219.4
[M-H]-	467.13792	214.6
[M+NH4]+	486.17902	222.0
[M+K]+	507.10836	214.4
[M+H-H2O]+	451.14246	202.7
[M+HCOO]-	513.14340	219.7
[M+CH3COO]-	527.15905	238.1
[M+Na-2H]-	489.11987	208.2
[M]+	468.14465	221.0
[M]-	468.14575	221.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.15248

210.7

[M+Na]+

491.13442

219.4

[M-H]-

467.13792

214.6

[M+NH4]+

486.17902

222.0

[M+K]+

507.10836

214.4

[M+H-H2O]+

451.14246

202.7

[M+HCOO]-

513.14340

219.7

[M+CH3COO]-

527.15905

238.1

[M+Na-2H]-

489.11987

208.2

[M]+

468.14465

221.0

[M]-

468.14575

221.0

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

Nsc249912

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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