Ns00117507 (C25H29FN6O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCC2=CNC3=C2C=C(C=C3)N4C=NN=C4)CC(C5=CC(=CC=C5)F)O

InChI

InChI=1S/C25H29FN6O/c26-21-5-1-3-19(13-21)25(33)16-31-11-9-30(10-12-31)8-2-4-20-15-27-24-7-6-22(14-23(20)24)32-17-28-29-18-32/h1,3,5-7,13-15,17-18,25,27,33H,2,4,8-12,16H2

InChIKey

LSHOIAPVGOLDNC-UHFFFAOYSA-N

Compound name

1-(3-fluorophenyl)-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperazin-1-yl]ethanol

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]+	449.245956	206.2
[M+Na]+	471.227898	211.5
[M-H]-	447.231404	208.4
[M+NH4]+	466.272503	209.3
[M+K]+	487.201838	202.1
[M+H-H2O]+	431.235940	192.0
[M+HCOO]-	493.236881	214.8
[M+CH3COO]-	507.252531	211.1
[M+Na-2H]-	469.213346	202.3
[M]+	448.23813142	202.3
[M]-	448.23922858	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.245956

206.2

[M+Na]+

471.227898

211.5

[M-H]-

447.231404

208.4

[M+NH4]+

466.272503

209.3

[M+K]+

487.201838

202.1

[M+H-H2O]+

431.235940

192.0

[M+HCOO]-

493.236881

214.8

[M+CH3COO]-

507.252531

211.1

[M+Na-2H]-

469.213346

202.3

[M]+

448.23813142

202.3

[M]-

448.23922858

202.3

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

Ns00117507

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe