PubChemLite - 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]+	468.26055	213.3
[M+Na]+	490.24249	216.6
[M-H]-	466.24599	216.6
[M+NH4]+	485.28709	214.0
[M+K]+	506.21643	210.3
[M+H-H2O]+	450.25053	200.1
[M+HCOO]-	512.25147	221.9
[M+CH3COO]-	526.26712	231.8
[M+Na-2H]-	488.22794	208.4
[M]+	467.25272	211.7
[M]-	467.25382	211.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.26055

213.3

[M+Na]+

490.24249

216.6

[M-H]-

466.24599

216.6

[M+NH4]+

485.28709

214.0

[M+K]+

506.21643

210.3

[M+H-H2O]+

450.25053

200.1

[M+HCOO]-

512.25147

221.9

[M+CH3COO]-

526.26712

231.8

[M+Na-2H]-

488.22794

208.4

[M]+

467.25272

211.7

[M]-

467.25382

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

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