PubChemLite - 1-[1-(2-nitro-1-phenyl-ethyl)-2,3-diphenyl-indolizin-7-yl]pentan-1-one (C33H30N2O3)

Structural Information

Molecular Formula

SMILES

CCCCC(=O)C1=CC2=C(C(=C(N2C=C1)C3=CC=CC=C3)C4=CC=CC=C4)C(C[N+](=O)[O-])C5=CC=CC=C5

InChI

InChI=1S/C33H30N2O3/c1-2-3-19-30(36)27-20-21-34-29(22-27)32(28(23-35(37)38)24-13-7-4-8-14-24)31(25-15-9-5-10-16-25)33(34)26-17-11-6-12-18-26/h4-18,20-22,28H,2-3,19,23H2,1H3

InChIKey

CEKCJVCKFIFQIH-UHFFFAOYSA-N

Compound name

1-[1-(2-nitro-1-phenylethyl)-2,3-diphenylindolizin-7-yl]pentan-1-one

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]+	503.23293	228.9
[M+Na]+	525.21487	231.2
[M-H]-	501.21837	240.1
[M+NH4]+	520.25947	234.1
[M+K]+	541.18881	219.7
[M+H-H2O]+	485.22291	220.1
[M+HCOO]-	547.22385	247.8
[M+CH3COO]-	561.23950	238.7
[M+Na-2H]-	523.20032	228.6
[M]+	502.22510	229.1
[M]-	502.22620	229.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.23293

228.9

[M+Na]+

525.21487

231.2

[M-H]-

501.21837

240.1

[M+NH4]+

520.25947

234.1

[M+K]+

541.18881

219.7

[M+H-H2O]+

485.22291

220.1

[M+HCOO]-

547.22385

247.8

[M+CH3COO]-

561.23950

238.7

[M+Na-2H]-

523.20032

228.6

[M]+

502.22510

229.1

[M]-

502.22620

229.1

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

1-[1-(2-nitro-1-phenyl-ethyl)-2,3-diphenyl-indolizin-7-yl]pentan-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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