PubChemLite - Schembl14014975 (C24H25FN4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)N4C[C@@H](C[C@H]4C(=O)O)O)C5=CC=C(C=C5)F

InChI

InChI=1S/C24H25FN4O4/c25-16-8-6-14(7-9-16)18-11-26-22-19(23(31)28-13-17(30)10-20(28)24(32)33)12-27-29(22)21(18)15-4-2-1-3-5-15/h6-9,11-12,15,17,20,30H,1-5,10,13H2,(H,32,33)/t17-,20+/m1/s1

InChIKey

FGTJOQZNHOLQOI-XLIONFOSSA-N

Compound name

(2S,4R)-1-[7-cyclohexyl-6-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-4-hydroxypyrrolidine-2-carboxylic 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]+	453.19325	205.6
[M+Na]+	475.17519	210.7
[M-H]-	451.17869	210.9
[M+NH4]+	470.21979	211.2
[M+K]+	491.14913	204.3
[M+H-H2O]+	435.18323	194.0
[M+HCOO]-	497.18417	214.3
[M+CH3COO]-	511.19982	211.6
[M+Na-2H]-	473.16064	198.5
[M]+	452.18542	200.7
[M]-	452.18652	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.19325

205.6

[M+Na]+

475.17519

210.7

[M-H]-

451.17869

210.9

[M+NH4]+

470.21979

211.2

[M+K]+

491.14913

204.3

[M+H-H2O]+

435.18323

194.0

[M+HCOO]-

497.18417

214.3

[M+CH3COO]-

511.19982

211.6

[M+Na-2H]-

473.16064

198.5

[M]+

452.18542

200.7

[M]-

452.18652

200.7

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

Schembl14014975

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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