PubChemLite - Schembl14542154 (C30H27F2N5O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)C6=C(C=C(C=C6)F)F

InChI

InChI=1S/C30H27F2N5O3/c31-19-10-11-21(24(32)13-19)22-15-34-28-23(16-35-37(28)27(22)17-6-2-1-3-7-17)29(38)36-26(30(39)40)12-18-14-33-25-9-5-4-8-20(18)25/h4-5,8-11,13-17,26,33H,1-3,6-7,12H2,(H,36,38)(H,39,40)/t26-/m0/s1

InChIKey

DQVQNWTXVHMAFW-SANMLTNESA-N

Compound name

(2S)-2-[[7-cyclohexyl-6-(2,4-difluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(1H-indol-3-yl)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]+	544.21548	223.3
[M+Na]+	566.19742	228.3
[M-H]-	542.20092	228.7
[M+NH4]+	561.24202	225.6
[M+K]+	582.17136	219.7
[M+H-H2O]+	526.20546	210.0
[M+HCOO]-	588.20640	232.4
[M+CH3COO]-	602.22205	227.7
[M+Na-2H]-	564.18287	218.6
[M]+	543.20765	219.9
[M]-	543.20875	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.21548

223.3

[M+Na]+

566.19742

228.3

[M-H]-

542.20092

228.7

[M+NH4]+

561.24202

225.6

[M+K]+

582.17136

219.7

[M+H-H2O]+

526.20546

210.0

[M+HCOO]-

588.20640

232.4

[M+CH3COO]-

602.22205

227.7

[M+Na-2H]-

564.18287

218.6

[M]+

543.20765

219.9

[M]-

543.20875

219.9

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

Schembl14542154

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe