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

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)O)C6=CC(=CC=C6)F

InChI

InChI=1S/C30H28FN5O4/c31-20-10-6-9-18(13-20)27-26(17-7-2-1-3-8-17)29(38)36-25(34-27)15-23(35-36)28(37)33-24(30(39)40)14-19-16-32-22-12-5-4-11-21(19)22/h4-6,9-13,15-17,24,32,35H,1-3,7-8,14H2,(H,33,37)(H,39,40)/t24-/m0/s1

InChIKey

YFDFFJMXPZXNOL-DEOSSOPVSA-N

Compound name

(2S)-2-[[6-cyclohexyl-5-(3-fluorophenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-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]+	542.21978	221.4
[M+Na]+	564.20172	225.8
[M-H]-	540.20522	227.0
[M+NH4]+	559.24632	223.0
[M+K]+	580.17566	217.6
[M+H-H2O]+	524.20976	209.5
[M+HCOO]-	586.21070	230.4
[M+CH3COO]-	600.22635	225.6
[M+Na-2H]-	562.18717	217.4
[M]+	541.21195	217.9
[M]-	541.21305	217.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.21978

221.4

[M+Na]+

564.20172

225.8

[M-H]-

540.20522

227.0

[M+NH4]+

559.24632

223.0

[M+K]+

580.17566

217.6

[M+H-H2O]+

524.20976

209.5

[M+HCOO]-

586.21070

230.4

[M+CH3COO]-

600.22635

225.6

[M+Na-2H]-

562.18717

217.4

[M]+

541.21195

217.9

[M]-

541.21305

217.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe