PubChemLite - D-tryptophan, n-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl]- (C30H28FN5O3)

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=CC=C(C=C6)F

InChI

InChI=1S/C30H28FN5O3/c31-21-12-10-18(11-13-21)23-16-33-28-24(17-34-36(28)27(23)19-6-2-1-3-7-19)29(37)35-26(30(38)39)14-20-15-32-25-9-5-4-8-22(20)25/h4-5,8-13,15-17,19,26,32H,1-3,6-7,14H2,(H,35,37)(H,38,39)/t26-/m1/s1

InChIKey

VRXKLVPUFKAKLK-AREMUKBSSA-N

Compound name

(2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)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]+	526.22488	219.0
[M+Na]+	548.20682	223.1
[M-H]-	524.21032	225.3
[M+NH4]+	543.25142	221.8
[M+K]+	564.18076	215.0
[M+H-H2O]+	508.21486	206.4
[M+HCOO]-	570.21580	229.2
[M+CH3COO]-	584.23145	223.7
[M+Na-2H]-	546.19227	215.6
[M]+	525.21705	216.0
[M]-	525.21815	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.22488

219.0

[M+Na]+

548.20682

223.1

[M-H]-

524.21032

225.3

[M+NH4]+

543.25142

221.8

[M+K]+

564.18076

215.0

[M+H-H2O]+

508.21486

206.4

[M+HCOO]-

570.21580

229.2

[M+CH3COO]-

584.23145

223.7

[M+Na-2H]-

546.19227

215.6

[M]+

525.21705

216.0

[M]-

525.21815

216.0

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

D-tryptophan, n-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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