PubChemLite - Schembl14015022 (C29H29FN4O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CC(C(=O)O)NC(=O)C2=C3N=CC(=C(N3N=C2)C4CCCCC4)C5=CC=C(C=C5)F)O

InChI

InChI=1S/C29H29FN4O5/c1-39-25-14-17(7-12-24(25)35)13-23(29(37)38)33-28(36)22-16-32-34-26(19-5-3-2-4-6-19)21(15-31-27(22)34)18-8-10-20(30)11-9-18/h7-12,14-16,19,23,35H,2-6,13H2,1H3,(H,33,36)(H,37,38)

InChIKey

QFGXPMMWFKWMHD-UHFFFAOYSA-N

Compound name

2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxy-3-methoxyphenyl)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]+	533.21948	224.1
[M+Na]+	555.20142	227.2
[M-H]-	531.20492	229.8
[M+NH4]+	550.24602	225.0
[M+K]+	571.17536	221.3
[M+H-H2O]+	515.20946	210.9
[M+HCOO]-	577.21040	234.2
[M+CH3COO]-	591.22605	228.4
[M+Na-2H]-	553.18687	220.0
[M]+	532.21165	222.0
[M]-	532.21275	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.21948

224.1

[M+Na]+

555.20142

227.2

[M-H]-

531.20492

229.8

[M+NH4]+

550.24602

225.0

[M+K]+

571.17536

221.3

[M+H-H2O]+

515.20946

210.9

[M+HCOO]-

577.21040

234.2

[M+CH3COO]-

591.22605

228.4

[M+Na-2H]-

553.18687

220.0

[M]+

532.21165

222.0

[M]-

532.21275

222.0

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

Schembl14015022

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe