PubChemLite - N-[(1s)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (C28H28FN5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H28FN5O3/c29-20-10-8-18(9-11-20)22-15-31-27-23(16-32-34(27)25(22)19-4-2-1-3-5-19)28(37)33-24(26(30)36)14-17-6-12-21(35)13-7-17/h6-13,15-16,19,24,35H,1-5,14H2,(H2,30,36)(H,33,37)/t24-/m0/s1

InChIKey

NONUSLVRZAUYGN-DEOSSOPVSA-N

Compound name

N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

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]+	502.22490	217.0
[M+Na]+	524.20684	220.0
[M-H]-	500.21034	223.4
[M+NH4]+	519.25144	219.4
[M+K]+	540.18078	212.9
[M+H-H2O]+	484.21488	203.7
[M+HCOO]-	546.21582	229.2
[M+CH3COO]-	560.23147	221.7
[M+Na-2H]-	522.19229	214.2
[M]+	501.21707	211.8
[M]-	501.21817	211.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.22490

217.0

[M+Na]+

524.20684

220.0

[M-H]-

500.21034

223.4

[M+NH4]+

519.25144

219.4

[M+K]+

540.18078

212.9

[M+H-H2O]+

484.21488

203.7

[M+HCOO]-

546.21582

229.2

[M+CH3COO]-

560.23147

221.7

[M+Na-2H]-

522.19229

214.2

[M]+

501.21707

211.8

[M]-

501.21817

211.8

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

N-[(1s)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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