PubChemLite - Schembl14014866 (C27H26N4O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)NC(=O)C(=O)O)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C27H26N4O4/c32-26(27(33)34)30-23-16-29-31-24(20-9-5-2-6-10-20)22(15-28-25(23)31)19-11-13-21(14-12-19)35-17-18-7-3-1-4-8-18/h1,3-4,7-8,11-16,20H,2,5-6,9-10,17H2,(H,30,32)(H,33,34)

InChIKey

GFJCWEGXZFUEFO-UHFFFAOYSA-N

Compound name

2-[[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]amino]-2-oxoacetic 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]+	471.20268	210.2
[M+Na]+	493.18462	213.7
[M-H]-	469.18812	218.0
[M+NH4]+	488.22922	214.2
[M+K]+	509.15856	207.4
[M+H-H2O]+	453.19266	197.2
[M+HCOO]-	515.19360	224.4
[M+CH3COO]-	529.20925	216.2
[M+Na-2H]-	491.17007	210.0
[M]+	470.19485	208.1
[M]-	470.19595	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.20268

210.2

[M+Na]+

493.18462

213.7

[M-H]-

469.18812

218.0

[M+NH4]+

488.22922

214.2

[M+K]+

509.15856

207.4

[M+H-H2O]+

453.19266

197.2

[M+HCOO]-

515.19360

224.4

[M+CH3COO]-

529.20925

216.2

[M+Na-2H]-

491.17007

210.0

[M]+

470.19485

208.1

[M]-

470.19595

208.1

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

Schembl14014866

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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