PubChemLite - Ns00117485 (C25H32ClN5O4)

Structural Information

Molecular Formula

SMILES

CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)[C@]45C=C(C(=C[C@H]4O5)O)Cl

InChI

InChI=1S/C25H32ClN5O4/c1-2-23-27-31(24(33)30(23)15-16-34-19-7-4-3-5-8-19)10-6-9-28-11-13-29(14-12-28)25-18-20(26)21(32)17-22(25)35-25/h3-5,7-8,17-18,22,32H,2,6,9-16H2,1H3/t22-,25+/m1/s1

InChIKey

KOPPHSPBFWSOBD-RDGATRHJSA-N

Compound name

2-[3-[4-[(1S,6R)-3-chloro-4-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-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	229.0
[M+Na]+	524.20352	237.5
[M-H]-	500.20702	234.4
[M+NH4]+	519.24812	227.8
[M+K]+	540.17746	230.2
[M+H-H2O]+	484.21156	216.7
[M+HCOO]-	546.21250	234.1
[M+CH3COO]-	560.22815	233.7
[M+Na-2H]-	522.18897	225.6
[M]+	501.21375	235.3
[M]-	501.21485	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.22158

229.0

[M+Na]+

524.20352

237.5

[M-H]-

500.20702

234.4

[M+NH4]+

519.24812

227.8

[M+K]+

540.17746

230.2

[M+H-H2O]+

484.21156

216.7

[M+HCOO]-

546.21250

234.1

[M+CH3COO]-

560.22815

233.7

[M+Na-2H]-

522.18897

225.6

[M]+

501.21375

235.3

[M]-

501.21485

235.3

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

Ns00117485

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe