CID 470217

Chembl3960902

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2C3=CC=CC=C3C4=C2C=C(C=C4)[N+](=O)[O-])C(=O)C5=CC6=C(C=C5)NC=C6

InChI

InChI=1S/C26H22N4O3/c31-26(18-5-8-24-17(15-18)9-10-27-24)29-13-11-28(12-14-29)25-22-4-2-1-3-20(22)21-7-6-19(30(32)33)16-23(21)25/h1-10,15-16,25,27H,11-14H2

InChIKey

VGMFNTBFKQVZBP-UHFFFAOYSA-N

Compound name

1H-indol-5-yl-[4-(2-nitro-9H-fluoren-9-yl)piperazin-1-yl]methanone

Related CIDs

2D Structure

1
Annotation Hits: 2
References: 1
Patents: 438.1692 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

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]+	439.17648	201.2
[M+Na]+	461.15842	205.3
[M-H]-	437.16192	208.6
[M+NH4]+	456.20302	210.0
[M+K]+	477.13236	193.7
[M+H-H2O]+	421.16646	194.3
[M+HCOO]-	483.16740	214.6
[M+CH3COO]-	497.18305	222.4
[M+Na-2H]-	459.14387	203.0
[M]+	438.16865	196.5
[M]-	438.16975	196.5

Literature stripe

Patent stripe