Chembl3526824 (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(=O)CO

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/h4-11,18-19,31H,3,12-17H2,1-2H3

InChIKey

XDWWTHAMRGOJCA-UHFFFAOYSA-N

Compound name

2-butan-2-yl-4-[4-[4-[4-(3-hydroxy-2-oxopropoxy)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]+	466.244876	212.9
[M+Na]+	488.226818	216.9
[M-H]-	464.230324	217.4
[M+NH4]+	483.271423	214.2
[M+K]+	504.200758	210.7
[M+H-H2O]+	448.234860	199.3
[M+HCOO]-	510.235801	223.0
[M+CH3COO]-	524.251451	233.2
[M+Na-2H]-	486.212266	208.2
[M]+	465.23705142	212.3
[M]-	465.23814858	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.244876

212.9

[M+Na]+

488.226818

216.9

[M-H]-

464.230324

217.4

[M+NH4]+

483.271423

214.2

[M+K]+

504.200758

210.7

[M+H-H2O]+

448.234860

199.3

[M+HCOO]-

510.235801

223.0

[M+CH3COO]-

524.251451

233.2

[M+Na-2H]-

486.212266

208.2

[M]+

465.23705142

212.3

[M]-

465.23814858

212.3

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

Chembl3526824

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe