PubChemLite - Schembl14014988 (C25H26F2N4O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)N4CCC[C@H](C4)C(=O)O)C5=C(C=C(C=C5)F)F

InChI

InChI=1S/C25H26F2N4O3/c26-17-8-9-18(21(27)11-17)19-12-28-23-20(24(32)30-10-4-7-16(14-30)25(33)34)13-29-31(23)22(19)15-5-2-1-3-6-15/h8-9,11-13,15-16H,1-7,10,14H2,(H,33,34)/t16-/m1/s1

InChIKey

KRGXMJVNPRMPLW-MRXNPFEDSA-N

Compound name

(3R)-1-[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperidine-3-carboxylic 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]+	469.20458	213.1
[M+Na]+	491.18652	217.7
[M-H]-	467.19002	216.7
[M+NH4]+	486.23112	216.4
[M+K]+	507.16046	209.8
[M+H-H2O]+	451.19456	198.3
[M+HCOO]-	513.19550	218.9
[M+CH3COO]-	527.21115	217.6
[M+Na-2H]-	489.17197	206.7
[M]+	468.19675	205.1
[M]-	468.19785	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.20458

213.1

[M+Na]+

491.18652

217.7

[M-H]-

467.19002

216.7

[M+NH4]+

486.23112

216.4

[M+K]+

507.16046

209.8

[M+H-H2O]+

451.19456

198.3

[M+HCOO]-

513.19550

218.9

[M+CH3COO]-

527.21115

217.6

[M+Na-2H]-

489.17197

206.7

[M]+

468.19675

205.1

[M]-

468.19785

205.1

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

Schembl14014988

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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