PubChemLite - Schembl14014977 (C22H23FN4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H23FN4O3/c1-13(22(29)30)26-21(28)18-12-25-27-19(15-5-3-2-4-6-15)17(11-24-20(18)27)14-7-9-16(23)10-8-14/h7-13,15H,2-6H2,1H3,(H,26,28)(H,29,30)/t13-/m0/s1

InChIKey

OOJVAOXJQCNTSM-ZDUSSCGKSA-N

Compound name

(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic 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]+	411.18268	195.8
[M+Na]+	433.16462	200.7
[M-H]-	409.16812	199.8
[M+NH4]+	428.20922	203.1
[M+K]+	449.13856	194.9
[M+H-H2O]+	393.17266	184.1
[M+HCOO]-	455.17360	208.7
[M+CH3COO]-	469.18925	202.8
[M+Na-2H]-	431.15007	194.1
[M]+	410.17485	192.3
[M]-	410.17595	192.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.18268

195.8

[M+Na]+

433.16462

200.7

[M-H]-

409.16812

199.8

[M+NH4]+

428.20922

203.1

[M+K]+

449.13856

194.9

[M+H-H2O]+

393.17266

184.1

[M+HCOO]-

455.17360

208.7

[M+CH3COO]-

469.18925

202.8

[M+Na-2H]-

431.15007

194.1

[M]+

410.17485

192.3

[M]-

410.17595

192.3

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

Schembl14014977

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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