PubChemLite - Chembl570969 (C27H25N7O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C4=NNN=N4)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(=O)O

InChI

InChI=1S/C27H25N7O3/c35-27(36)20-8-6-17(7-9-20)16-37-21-12-10-18(11-13-21)22-14-28-26-23(25-30-32-33-31-25)15-29-34(26)24(22)19-4-2-1-3-5-19/h6-15,19H,1-5,16H2,(H,35,36)(H,30,31,32,33)

InChIKey

KNIPEGYGJZUGKY-UHFFFAOYSA-N

Compound name

4-[[4-[7-cyclohexyl-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]phenoxy]methyl]benzoic 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]+	496.20915	212.7
[M+Na]+	518.19109	218.3
[M-H]-	494.19459	218.8
[M+NH4]+	513.23569	211.7
[M+K]+	534.16503	209.3
[M+H-H2O]+	478.19913	198.3
[M+HCOO]-	540.20007	221.4
[M+CH3COO]-	554.21572	217.3
[M+Na-2H]-	516.17654	210.1
[M]+	495.20132	210.2
[M]-	495.20242	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.20915

212.7

[M+Na]+

518.19109

218.3

[M-H]-

494.19459

218.8

[M+NH4]+

513.23569

211.7

[M+K]+

534.16503

209.3

[M+H-H2O]+

478.19913

198.3

[M+HCOO]-

540.20007

221.4

[M+CH3COO]-

554.21572

217.3

[M+Na-2H]-

516.17654

210.1

[M]+

495.20132

210.2

[M]-

495.20242

210.2

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

Chembl570969

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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