PubChemLite - (1s)-2-[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3,4-dihydro-1h-isoquinoline-1-carboxylic acid (C29H26F2N4O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)N4CCC5=CC=CC=C5[C@H]4C(=O)O)C6=C(C=C(C=C6)F)F

InChI

InChI=1S/C29H26F2N4O3/c30-19-10-11-21(24(31)14-19)22-15-32-27-23(16-33-35(27)25(22)18-7-2-1-3-8-18)28(36)34-13-12-17-6-4-5-9-20(17)26(34)29(37)38/h4-6,9-11,14-16,18,26H,1-3,7-8,12-13H2,(H,37,38)/t26-/m0/s1

InChIKey

ICPYAUATBNMJIY-SANMLTNESA-N

Compound name

(1S)-2-[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3,4-dihydro-1H-isoquinoline-1-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]+	517.20458	225.8
[M+Na]+	539.18652	231.3
[M-H]-	515.19002	230.5
[M+NH4]+	534.23112	227.9
[M+K]+	555.16046	222.2
[M+H-H2O]+	499.19456	210.1
[M+HCOO]-	561.19550	230.9
[M+CH3COO]-	575.21115	229.6
[M+Na-2H]-	537.17197	220.2
[M]+	516.19675	219.4
[M]-	516.19785	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.20458

225.8

[M+Na]+

539.18652

231.3

[M-H]-

515.19002

230.5

[M+NH4]+

534.23112

227.9

[M+K]+

555.16046

222.2

[M+H-H2O]+

499.19456

210.1

[M+HCOO]-

561.19550

230.9

[M+CH3COO]-

575.21115

229.6

[M+Na-2H]-

537.17197

220.2

[M]+

516.19675

219.4

[M]-

516.19785

219.4

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

(1s)-2-[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3,4-dihydro-1h-isoquinoline-1-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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