PubChemLite - Chembl3526823 (C25H31N5O4)

Structural Information

Molecular Formula

SMILES

CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC(C=O)O

InChI

InChI=1S/C25H31N5O4/c1-3-19(2)30-25(33)29(18-26-30)22-6-4-20(5-7-22)27-12-14-28(15-13-27)21-8-10-24(11-9-21)34-17-23(32)16-31/h4-11,16,18-19,23,32H,3,12-15,17H2,1-2H3

InChIKey

XFGWZAFXPOLJQX-UHFFFAOYSA-N

Compound name

3-[4-[4-[4-(1-butan-2-yl-5-oxo-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]phenoxy]-2-hydroxypropanal

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]+	466.24488	213.1
[M+Na]+	488.22682	225.3
[M+NH4]+	483.27142	216.0
[M+K]+	504.20076	221.7
[M-H]-	464.23032	215.9
[M+Na-2H]-	486.21227	219.0
[M]+	465.23705	215.3
[M]-	465.23815	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.24488

213.1

[M+Na]+

488.22682

225.3

[M+NH4]+

483.27142

216.0

[M+K]+

504.20076

221.7

[M-H]-

464.23032

215.9

[M+Na-2H]-

486.21227

219.0

[M]+

465.23705

215.3

[M]-

465.23815

215.3

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

Chembl3526823

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe