PubChemLite - Chembl567906 (C25H29FN4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H29FN4O3/c1-15(2)12-21(25(32)33)29-24(31)20-14-28-30-22(17-6-4-3-5-7-17)19(13-27-23(20)30)16-8-10-18(26)11-9-16/h8-11,13-15,17,21H,3-7,12H2,1-2H3,(H,29,31)(H,32,33)/t21-/m0/s1

InChIKey

OIBFKVIPSHZNFL-NRFANRHFSA-N

Compound name

(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-methylpentanoic 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]+	453.22966	208.2
[M+Na]+	475.21160	211.3
[M-H]-	451.21510	211.7
[M+NH4]+	470.25620	213.7
[M+K]+	491.18554	205.7
[M+H-H2O]+	435.21964	196.2
[M+HCOO]-	497.22058	219.0
[M+CH3COO]-	511.23623	234.6
[M+Na-2H]-	473.19705	204.0
[M]+	452.22183	205.1
[M]-	452.22293	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.22966

208.2

[M+Na]+

475.21160

211.3

[M-H]-

451.21510

211.7

[M+NH4]+

470.25620

213.7

[M+K]+

491.18554

205.7

[M+H-H2O]+

435.21964

196.2

[M+HCOO]-

497.22058

219.0

[M+CH3COO]-

511.23623

234.6

[M+Na-2H]-

473.19705

204.0

[M]+

452.22183

205.1

[M]-

452.22293

205.1

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

Chembl567906

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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