Chembl3527414 (C25H33N5O4)

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(CO)O

InChI

InChI=1S/C25H33N5O4/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/h4-11,18-19,23,31-32H,3,12-17H2,1-2H3

InChIKey

CMSCQTPJKMJREM-UHFFFAOYSA-N

Compound name

2-butan-2-yl-4-[4-[4-[4-(2,3-dihydroxypropoxy)phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-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]+	468.260546	213.3
[M+Na]+	490.242488	216.6
[M-H]-	466.245994	216.6
[M+NH4]+	485.287093	214.0
[M+K]+	506.216428	210.3
[M+H-H2O]+	450.250530	200.1
[M+HCOO]-	512.251471	221.9
[M+CH3COO]-	526.267121	231.8
[M+Na-2H]-	488.227936	208.4
[M]+	467.25272142	211.7
[M]-	467.25381858	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.260546

213.3

[M+Na]+

490.242488

216.6

[M-H]-

466.245994

216.6

[M+NH4]+

485.287093

214.0

[M+K]+

506.216428

210.3

[M+H-H2O]+

450.250530

200.1

[M+HCOO]-

512.251471

221.9

[M+CH3COO]-

526.267121

231.8

[M+Na-2H]-

488.227936

208.4

[M]+

467.25272142

211.7

[M]-

467.25381858

211.7

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

Chembl3527414

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe