PubChemLite - Schembl4707704 (C24H24N4O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NO1)C)C2=CC=C(C=C2)C3=C(C(=O)N4C(=N3)C=C(N4)C(=O)O)C5CCCCC5

InChI

InChI=1S/C24H24N4O4/c1-13-20(14(2)32-27-13)16-8-10-17(11-9-16)22-21(15-6-4-3-5-7-15)23(29)28-19(25-22)12-18(26-28)24(30)31/h8-12,15,26H,3-7H2,1-2H3,(H,30,31)

InChIKey

LUWOQJUNTCZLKQ-UHFFFAOYSA-N

Compound name

6-cyclohexyl-5-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-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]+	433.18703	203.7
[M+Na]+	455.16897	212.2
[M-H]-	431.17247	212.0
[M+NH4]+	450.21357	209.4
[M+K]+	471.14291	206.1
[M+H-H2O]+	415.17701	193.3
[M+HCOO]-	477.17795	216.1
[M+CH3COO]-	491.19360	211.7
[M+Na-2H]-	453.15442	199.2
[M]+	432.17920	204.0
[M]-	432.18030	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.18703

203.7

[M+Na]+

455.16897

212.2

[M-H]-

431.17247

212.0

[M+NH4]+

450.21357

209.4

[M+K]+

471.14291

206.1

[M+H-H2O]+

415.17701

193.3

[M+HCOO]-

477.17795

216.1

[M+CH3COO]-

491.19360

211.7

[M+Na-2H]-

453.15442

199.2

[M]+

432.17920

204.0

[M]-

432.18030

204.0

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

Schembl4707704

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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