PubChemLite - Schembl14014980 (C24H27FN4O3S)

Structural Information

Molecular Formula

SMILES

CSCC[C@@H](C(=O)O)NC(=O)C1=C2N=CC(=C(N2N=C1)C3CCCCC3)C4=CC=C(C=C4)F

InChI

InChI=1S/C24H27FN4O3S/c1-33-12-11-20(24(31)32)28-23(30)19-14-27-29-21(16-5-3-2-4-6-16)18(13-26-22(19)29)15-7-9-17(25)10-8-15/h7-10,13-14,16,20H,2-6,11-12H2,1H3,(H,28,30)(H,31,32)/t20-/m0/s1

InChIKey

XWWQOLPAZVSMCL-FQEVSTJZSA-N

Compound name

(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylsulfanylbutanoic acid

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]+	471.18608	208.9
[M+Na]+	493.16802	213.3
[M-H]-	469.17152	212.5
[M+NH4]+	488.21262	214.7
[M+K]+	509.14196	206.7
[M+H-H2O]+	453.17606	198.2
[M+HCOO]-	515.17700	216.6
[M+CH3COO]-	529.19265	214.6
[M+Na-2H]-	491.15347	205.1
[M]+	470.17825	208.9
[M]-	470.17935	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.18608

208.9

[M+Na]+

493.16802

213.3

[M-H]-

469.17152

212.5

[M+NH4]+

488.21262

214.7

[M+K]+

509.14196

206.7

[M+H-H2O]+

453.17606

198.2

[M+HCOO]-

515.17700

216.6

[M+CH3COO]-

529.19265

214.6

[M+Na-2H]-

491.15347

205.1

[M]+

470.17825

208.9

[M]-

470.17935

208.9

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

Schembl14014980

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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