PubChemLite - Ns00117782 (C25H32ClN5O4)

Structural Information

Molecular Formula

SMILES

CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)[C@@]4(C=CC(=O)C(=C4)Cl)O

InChI

InChI=1S/C25H32ClN5O4/c1-2-23-27-31(24(33)30(23)17-18-35-20-7-4-3-5-8-20)12-6-11-28-13-15-29(16-14-28)25(34)10-9-22(32)21(26)19-25/h3-5,7-10,19,34H,2,6,11-18H2,1H3/t25-/m0/s1

InChIKey

XAUKQBXYNIMIMU-VWLOTQADSA-N

Compound name

2-[3-[4-[(1S)-3-chloro-1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl]piperazin-1-yl]propyl]-5-ethyl-4-(2-phenoxyethyl)-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]+	502.22158	219.6
[M+Na]+	524.20352	225.7
[M-H]-	500.20702	223.8
[M+NH4]+	519.24812	222.7
[M+K]+	540.17746	218.1
[M+H-H2O]+	484.21156	205.7
[M+HCOO]-	546.21250	225.7
[M+CH3COO]-	560.22815	235.9
[M+Na-2H]-	522.18897	215.8
[M]+	501.21375	221.5
[M]-	501.21485	221.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.22158

219.6

[M+Na]+

524.20352

225.7

[M-H]-

500.20702

223.8

[M+NH4]+

519.24812

222.7

[M+K]+

540.17746

218.1

[M+H-H2O]+

484.21156

205.7

[M+HCOO]-

546.21250

225.7

[M+CH3COO]-

560.22815

235.9

[M+Na-2H]-

522.18897

215.8

[M]+

501.21375

221.5

[M]-

501.21485

221.5

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

Ns00117782

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe