PubChemLite - (2s)-2-[[6-cyclohexyl-5-(3-fluorophenyl)-7-oxo-4h-pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid (C28H27FN4O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)C5=CC(=CC=C5)F

InChI

InChI=1S/C28H27FN4O5/c29-19-8-4-7-18(14-19)25-24(17-5-2-1-3-6-17)27(36)33-23(31-25)15-21(32-33)26(35)30-22(28(37)38)13-16-9-11-20(34)12-10-16/h4,7-12,14-15,17,22,32,34H,1-3,5-6,13H2,(H,30,35)(H,37,38)/t22-/m0/s1

InChIKey

KBEXNQZQNCJRDM-QFIPXVFZSA-N

Compound name

(2S)-2-[[6-cyclohexyl-5-(3-fluorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)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]+	519.20381	219.0
[M+Na]+	541.18575	222.5
[M-H]-	517.18925	223.8
[M+NH4]+	536.23035	220.0
[M+K]+	557.15969	215.6
[M+H-H2O]+	501.19379	206.5
[M+HCOO]-	563.19473	228.2
[M+CH3COO]-	577.21038	223.2
[M+Na-2H]-	539.17120	215.2
[M]+	518.19598	214.4
[M]-	518.19708	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.20381

219.0

[M+Na]+

541.18575

222.5

[M-H]-

517.18925

223.8

[M+NH4]+

536.23035

220.0

[M+K]+

557.15969

215.6

[M+H-H2O]+

501.19379

206.5

[M+HCOO]-

563.19473

228.2

[M+CH3COO]-

577.21038

223.2

[M+Na-2H]-

539.17120

215.2

[M]+

518.19598

214.4

[M]-

518.19708

214.4

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

(2s)-2-[[6-cyclohexyl-5-(3-fluorophenyl)-7-oxo-4h-pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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