PubChemLite - D-tyrosine, n-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbonyl]- (C28H27FN4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)N[C@H](CC4=CC=C(C=C4)O)C(=O)O)C5=CC=C(C=C5)F

InChI

InChI=1S/C28H27FN4O4/c29-20-10-8-18(9-11-20)22-15-30-26-23(16-31-33(26)25(22)19-4-2-1-3-5-19)27(35)32-24(28(36)37)14-17-6-12-21(34)13-7-17/h6-13,15-16,19,24,34H,1-5,14H2,(H,32,35)(H,36,37)/t24-/m1/s1

InChIKey

JEPNDASPVGSQMU-XMMPIXPASA-N

Compound name

(2R)-2-[[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]-3-(4-hydroxyphenyl)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]+	503.20891	216.8
[M+Na]+	525.19085	219.9
[M-H]-	501.19435	222.3
[M+NH4]+	520.23545	218.9
[M+K]+	541.16479	213.1
[M+H-H2O]+	485.19889	203.7
[M+HCOO]-	547.19983	227.2
[M+CH3COO]-	561.21548	221.4
[M+Na-2H]-	523.17630	213.7
[M]+	502.20108	212.6
[M]-	502.20218	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.20891

216.8

[M+Na]+

525.19085

219.9

[M-H]-

501.19435

222.3

[M+NH4]+

520.23545

218.9

[M+K]+

541.16479

213.1

[M+H-H2O]+

485.19889

203.7

[M+HCOO]-

547.19983

227.2

[M+CH3COO]-

561.21548

221.4

[M+Na-2H]-

523.17630

213.7

[M]+

502.20108

212.6

[M]-

502.20218

212.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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