PubChemLite - Ns00117602 (C25H29FN6O)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCCC2=CC3=C(N2)C=CC(=C3)N4C=NN=C4)CC(C5=CC(=CC=C5)F)O

InChI

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

InChIKey

PNDJGKITSSZBHH-UHFFFAOYSA-N

Compound name

1-(3-fluorophenyl)-2-[4-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-2-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]+	449.24596	206.2
[M+Na]+	471.22790	211.5
[M-H]-	447.23140	208.4
[M+NH4]+	466.27250	209.3
[M+K]+	487.20184	202.1
[M+H-H2O]+	431.23594	192.0
[M+HCOO]-	493.23688	214.8
[M+CH3COO]-	507.25253	211.1
[M+Na-2H]-	469.21335	202.3
[M]+	448.23813	202.3
[M]-	448.23923	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.24596

206.2

[M+Na]+

471.22790

211.5

[M-H]-

447.23140

208.4

[M+NH4]+

466.27250

209.3

[M+K]+

487.20184

202.1

[M+H-H2O]+

431.23594

192.0

[M+HCOO]-

493.23688

214.8

[M+CH3COO]-

507.25253

211.1

[M+Na-2H]-

469.21335

202.3

[M]+

448.23813

202.3

[M]-

448.23923

202.3

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

Ns00117602

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe