PubChemLite - Schembl14014999 (C29H28F2N4O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)N[C@@H](CC4=CC=CC=C4)CC(=O)O)C5=C(C=C(C=C5)F)F

InChI

InChI=1S/C29H28F2N4O3/c30-20-11-12-22(25(31)14-20)23-16-32-28-24(17-33-35(28)27(23)19-9-5-2-6-10-19)29(38)34-21(15-26(36)37)13-18-7-3-1-4-8-18/h1,3-4,7-8,11-12,14,16-17,19,21H,2,5-6,9-10,13,15H2,(H,34,38)(H,36,37)/t21-/m0/s1

InChIKey

LUQBMUQUZJWESF-NRFANRHFSA-N

Compound name

(3S)-3-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-4-phenylbutanoic 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]+	519.22023	222.7
[M+Na]+	541.20217	226.2
[M-H]-	517.20567	227.9
[M+NH4]+	536.24677	224.9
[M+K]+	557.17611	218.3
[M+H-H2O]+	501.21021	208.1
[M+HCOO]-	563.21115	232.9
[M+CH3COO]-	577.22680	227.0
[M+Na-2H]-	539.18762	218.4
[M]+	518.21240	218.2
[M]-	518.21350	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.22023

222.7

[M+Na]+

541.20217

226.2

[M-H]-

517.20567

227.9

[M+NH4]+

536.24677

224.9

[M+K]+

557.17611

218.3

[M+H-H2O]+

501.21021

208.1

[M+HCOO]-

563.21115

232.9

[M+CH3COO]-

577.22680

227.0

[M+Na-2H]-

539.18762

218.4

[M]+

518.21240

218.2

[M]-

518.21350

218.2

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

Schembl14014999

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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