PubChemLite - (2s)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(5-hydroxy-1h-indol-3-yl)propanoic acid (C30H28FN5O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)N[C@@H](CC4=CNC5=C4C=C(C=C5)O)C(=O)O)C6=CC=C(C=C6)F

InChI

InChI=1S/C30H28FN5O4/c31-20-8-6-17(7-9-20)23-15-33-28-24(16-34-36(28)27(23)18-4-2-1-3-5-18)29(38)35-26(30(39)40)12-19-14-32-25-11-10-21(37)13-22(19)25/h6-11,13-16,18,26,32,37H,1-5,12H2,(H,35,38)(H,39,40)/t26-/m0/s1

InChIKey

BFQAEADLGPAQEI-SANMLTNESA-N

Compound name

(2S)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(5-hydroxy-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]+	542.21978	221.2
[M+Na]+	564.20172	225.3
[M-H]-	540.20522	226.8
[M+NH4]+	559.24632	222.9
[M+K]+	580.17566	217.7
[M+H-H2O]+	524.20976	209.3
[M+HCOO]-	586.21070	230.1
[M+CH3COO]-	600.22635	225.5
[M+Na-2H]-	562.18717	217.3
[M]+	541.21195	218.4
[M]-	541.21305	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.21978

221.2

[M+Na]+

564.20172

225.3

[M-H]-

540.20522

226.8

[M+NH4]+

559.24632

222.9

[M+K]+

580.17566

217.7

[M+H-H2O]+

524.20976

209.3

[M+HCOO]-

586.21070

230.1

[M+CH3COO]-

600.22635

225.5

[M+Na-2H]-

562.18717

217.3

[M]+

541.21195

218.4

[M]-

541.21305

218.4

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

(2s)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(5-hydroxy-1h-indol-3-yl)propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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