PubChemLite - 169324-83-8 (C32H41N7OS)

Structural Information

Molecular Formula

SMILES

CCCCC(CC)C1=NN2C(=N1)/C(=N/C3=C(N=C(S3)N(CCCC)CCCC)C4=CC=CC=C4)/C(=C(C2=O)C#N)C

InChI

InChI=1S/C32H41N7OS/c1-6-10-16-23(9-4)28-36-29-26(22(5)25(21-33)31(40)39(29)37-28)34-30-27(24-17-14-13-15-18-24)35-32(41-30)38(19-11-7-2)20-12-8-3/h13-15,17-18,23H,6-12,16,19-20H2,1-5H3/b34-26+

InChIKey

XZHRTVHHNREFPD-JJNGWGCYSA-N

Compound name

(8E)-8-[[2-(dibutylamino)-4-phenyl-1,3-thiazol-5-yl]imino]-2-heptan-3-yl-7-methyl-5-oxo-[1,2,4]triazolo[1,5-a]pyridine-6-carbonitrile

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]+	572.31658	243.4
[M+Na]+	594.29852	251.0
[M-H]-	570.30202	248.6
[M+NH4]+	589.34312	247.1
[M+K]+	610.27246	242.5
[M+H-H2O]+	554.30656	224.7
[M+HCOO]-	616.30750	253.6
[M+CH3COO]-	630.32315	269.7
[M+Na-2H]-	592.28397	235.2
[M]+	571.30875	247.2
[M]-	571.30985	247.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.31658

243.4

[M+Na]+

594.29852

251.0

[M-H]-

570.30202

248.6

[M+NH4]+

589.34312

247.1

[M+K]+

610.27246

242.5

[M+H-H2O]+

554.30656

224.7

[M+HCOO]-

616.30750

253.6

[M+CH3COO]-

630.32315

269.7

[M+Na-2H]-

592.28397

235.2

[M]+

571.30875

247.2

[M]-

571.30985

247.2

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

169324-83-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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