PubChemLite - Ec 448-260-8 (C32H48ClN5O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC(CCCCCC)C(=O)OCC(=O)NC1=CC=C(C=C1)C2=NN3C(=N2)C(=C(N3)C(C)(C)C)Cl

InChI

InChI=1S/C32H48ClN5O3/c1-6-8-10-12-13-15-17-24(16-14-11-9-7-2)31(40)41-22-26(39)34-25-20-18-23(19-21-25)29-35-30-27(33)28(32(3,4)5)36-38(30)37-29/h18-21,24,36H,6-17,22H2,1-5H3,(H,34,39)

InChIKey

GNKWZTKPIRTZBI-UHFFFAOYSA-N

Compound name

[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl] 2-hexyldecanoate

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]+	586.35182	252.0
[M+Na]+	608.33376	254.7
[M-H]-	584.33726	252.8
[M+NH4]+	603.37836	254.9
[M+K]+	624.30770	247.4
[M+H-H2O]+	568.34180	241.4
[M+HCOO]-	630.34274	258.9
[M+CH3COO]-	644.35839	257.9
[M+Na-2H]-	606.31921	244.7
[M]+	585.34399	262.2
[M]-	585.34509	262.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.35182

252.0

[M+Na]+

608.33376

254.7

[M-H]-

584.33726

252.8

[M+NH4]+

603.37836

254.9

[M+K]+

624.30770

247.4

[M+H-H2O]+

568.34180

241.4

[M+HCOO]-

630.34274

258.9

[M+CH3COO]-

644.35839

257.9

[M+Na-2H]-

606.31921

244.7

[M]+

585.34399

262.2

[M]-

585.34509

262.2

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

Ec 448-260-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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