PubChemLite - (2s)-2-[[6-cyclohexyl-5-(2-furyl)-7-oxo-4h-pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(1h-imidazol-4-yl)propanoic acid (C23H24N6O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N=C3C=C(NN3C2=O)C(=O)N[C@@H](CC4=CN=CN4)C(=O)O)C5=CC=CO5

InChI

InChI=1S/C23H24N6O5/c30-21(26-16(23(32)33)9-14-11-24-12-25-14)15-10-18-27-20(17-7-4-8-34-17)19(22(31)29(18)28-15)13-5-2-1-3-6-13/h4,7-8,10-13,16,28H,1-3,5-6,9H2,(H,24,25)(H,26,30)(H,32,33)/t16-/m0/s1

InChIKey

GRUIIEJGGRIIGF-INIZCTEOSA-N

Compound name

(2S)-2-[[6-cyclohexyl-5-(furan-2-yl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(1H-imidazol-5-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]+	465.18810	199.4
[M+Na]+	487.17004	203.8
[M-H]-	463.17354	206.1
[M+NH4]+	482.21464	202.6
[M+K]+	503.14398	199.8
[M+H-H2O]+	447.17808	190.0
[M+HCOO]-	509.17902	211.6
[M+CH3COO]-	523.19467	205.9
[M+Na-2H]-	485.15549	195.3
[M]+	464.18027	198.6
[M]-	464.18137	198.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.18810

199.4

[M+Na]+

487.17004

203.8

[M-H]-

463.17354

206.1

[M+NH4]+

482.21464

202.6

[M+K]+

503.14398

199.8

[M+H-H2O]+

447.17808

190.0

[M+HCOO]-

509.17902

211.6

[M+CH3COO]-

523.19467

205.9

[M+Na-2H]-

485.15549

195.3

[M]+

464.18027

198.6

[M]-

464.18137

198.6

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-(2-furyl)-7-oxo-4h-pyrazolo[1,5-a]pyrimidine-2-carbonyl]amino]-3-(1h-imidazol-4-yl)propanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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