PubChemLite - 438458-48-1 (C31H35N3O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=NN(C=C2C3C(=C(NC(=C3C(=O)OC(C)C)C)C)C(=O)OC(C)C)C4=CC=CC=C4

InChI

InChI=1S/C31H35N3O4/c1-18(2)37-30(35)26-21(6)32-22(7)27(31(36)38-19(3)4)28(26)25-17-34(24-11-9-8-10-12-24)33-29(25)23-15-13-20(5)14-16-23/h8-19,28,32H,1-7H3

InChIKey

WKQXTPGXRGEXDT-UHFFFAOYSA-N

Compound name

dipropan-2-yl 2,6-dimethyl-4-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate

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]+	514.27004	227.5
[M+Na]+	536.25198	232.1
[M-H]-	512.25548	235.5
[M+NH4]+	531.29658	230.3
[M+K]+	552.22592	226.7
[M+H-H2O]+	496.26002	215.6
[M+HCOO]-	558.26096	239.3
[M+CH3COO]-	572.27661	247.3
[M+Na-2H]-	534.23743	218.4
[M]+	513.26221	230.5
[M]-	513.26331	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.27004

227.5

[M+Na]+

536.25198

232.1

[M-H]-

512.25548

235.5

[M+NH4]+

531.29658

230.3

[M+K]+

552.22592

226.7

[M+H-H2O]+

496.26002

215.6

[M+HCOO]-

558.26096

239.3

[M+CH3COO]-

572.27661

247.3

[M+Na-2H]-

534.23743

218.4

[M]+

513.26221

230.5

[M]-

513.26331

230.5

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

438458-48-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe