PubChemLite - Chembl585102 (C25H30FN5O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)N[C@@H](CCCCN)C(=O)O)C4=CC=C(C=C4)F

InChI

InChI=1S/C25H30FN5O3/c26-18-11-9-16(10-12-18)19-14-28-23-20(24(32)30-21(25(33)34)8-4-5-13-27)15-29-31(23)22(19)17-6-2-1-3-7-17/h9-12,14-15,17,21H,1-8,13,27H2,(H,30,32)(H,33,34)/t21-/m0/s1

InChIKey

QGQUJUBXBHNOOC-NRFANRHFSA-N

Compound name

(2S)-6-amino-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]hexanoic 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]+	468.24056	210.4
[M+Na]+	490.22250	212.9
[M-H]-	466.22600	213.3
[M+NH4]+	485.26710	214.7
[M+K]+	506.19644	206.6
[M+H-H2O]+	450.23054	198.0
[M+HCOO]-	512.23148	222.7
[M+CH3COO]-	526.24713	238.6
[M+Na-2H]-	488.20795	207.3
[M]+	467.23273	206.3
[M]-	467.23383	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.24056

210.4

[M+Na]+

490.22250

212.9

[M-H]-

466.22600

213.3

[M+NH4]+

485.26710

214.7

[M+K]+

506.19644

206.6

[M+H-H2O]+

450.23054

198.0

[M+HCOO]-

512.23148

222.7

[M+CH3COO]-

526.24713

238.6

[M+Na-2H]-

488.20795

207.3

[M]+

467.23273

206.3

[M]-

467.23383

206.3

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

Chembl585102

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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