PubChemLite - 152827-98-0 (C32H48ClN5O3)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCOC(=O)CCC(=O)NC1=CC=C(C=C1)C2=NN3C(=N2)C(=C(N3)C(C)(C)C)Cl

InChI

InChI=1S/C32H48ClN5O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-23-41-27(40)22-21-26(39)34-25-19-17-24(18-20-25)30-35-31-28(33)29(32(2,3)4)36-38(31)37-30/h17-20,36H,5-16,21-23H2,1-4H3,(H,34,39)

InChIKey

NBKRRHDJXJWXGO-UHFFFAOYSA-N

Compound name

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

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	252.5
[M+Na]+	608.33376	255.5
[M-H]-	584.33726	253.0
[M+NH4]+	603.37836	255.4
[M+K]+	624.30770	247.5
[M+H-H2O]+	568.34180	241.4
[M+HCOO]-	630.34274	260.3
[M+CH3COO]-	644.35839	257.1
[M+Na-2H]-	606.31921	246.1
[M]+	585.34399	263.1
[M]-	585.34509	263.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

586.35182

252.5

[M+Na]+

608.33376

255.5

[M-H]-

584.33726

253.0

[M+NH4]+

603.37836

255.4

[M+K]+

624.30770

247.5

[M+H-H2O]+

568.34180

241.4

[M+HCOO]-

630.34274

260.3

[M+CH3COO]-

644.35839

257.1

[M+Na-2H]-

606.31921

246.1

[M]+

585.34399

263.1

[M]-

585.34509

263.1

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

152827-98-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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