PubChemLite - Schembl14014982 (C27H25FN4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H25FN4O3/c28-20-13-11-17(12-14-20)21-15-29-25-22(16-30-32(25)24(21)19-9-5-2-6-10-19)26(33)31-23(27(34)35)18-7-3-1-4-8-18/h1,3-4,7-8,11-16,19,23H,2,5-6,9-10H2,(H,31,33)(H,34,35)/t23-/m0/s1

InChIKey

LFBVIKCNMVJFSS-QHCPKHFHSA-N

Compound name

(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-2-phenylacetic 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]+	473.19835	210.2
[M+Na]+	495.18029	213.7
[M-H]-	471.18379	216.8
[M+NH4]+	490.22489	214.0
[M+K]+	511.15423	206.6
[M+H-H2O]+	455.18833	196.7
[M+HCOO]-	517.18927	222.2
[M+CH3COO]-	531.20492	215.7
[M+Na-2H]-	493.16574	208.3
[M]+	472.19052	205.6
[M]-	472.19162	205.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.19835

210.2

[M+Na]+

495.18029

213.7

[M-H]-

471.18379

216.8

[M+NH4]+

490.22489

214.0

[M+K]+

511.15423

206.6

[M+H-H2O]+

455.18833

196.7

[M+HCOO]-

517.18927

222.2

[M+CH3COO]-

531.20492

215.7

[M+Na-2H]-

493.16574

208.3

[M]+

472.19052

205.6

[M]-

472.19162

205.6

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

Schembl14014982

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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