PubChemLite - Schembl14015011 (C29H29FN4O4)

Structural Information

Molecular Formula

SMILES

CC(CC1=CC=C(C=C1)O)(C(=O)O)NC(=O)C2=C3N=CC(=C(N3N=C2)C4CCCCC4)C5=CC=C(C=C5)F

InChI

InChI=1S/C29H29FN4O4/c1-29(28(37)38,15-18-7-13-22(35)14-8-18)33-27(36)24-17-32-34-25(20-5-3-2-4-6-20)23(16-31-26(24)34)19-9-11-21(30)12-10-19/h7-14,16-17,20,35H,2-6,15H2,1H3,(H,33,36)(H,37,38)

InChIKey

OJRQZHAHEKUMRS-UHFFFAOYSA-N

Compound name

2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)-2-methylpropanoic 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]+	517.22458	222.1
[M+Na]+	539.20652	225.3
[M-H]-	515.21002	227.7
[M+NH4]+	534.25112	223.8
[M+K]+	555.18046	218.5
[M+H-H2O]+	499.21456	209.3
[M+HCOO]-	561.21550	231.4
[M+CH3COO]-	575.23115	226.5
[M+Na-2H]-	537.19197	220.7
[M]+	516.21675	218.2
[M]-	516.21785	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.22458

222.1

[M+Na]+

539.20652

225.3

[M-H]-

515.21002

227.7

[M+NH4]+

534.25112

223.8

[M+K]+

555.18046

218.5

[M+H-H2O]+

499.21456

209.3

[M+HCOO]-

561.21550

231.4

[M+CH3COO]-

575.23115

226.5

[M+Na-2H]-

537.19197

220.7

[M]+

516.21675

218.2

[M]-

516.21785

218.2

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

Schembl14015011

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe