PubChemLite - Oprea1_703060 (C29H31N3O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CN(N=C2C3=CC=C(C=C3)C)C4=CC=CC=C4)C(=O)OCC)C)C

InChI

InChI=1S/C29H31N3O4/c1-6-35-28(33)24-19(4)30-20(5)25(29(34)36-7-2)26(24)23-17-32(22-11-9-8-10-12-22)31-27(23)21-15-13-18(3)14-16-21/h8-17,26,30H,6-7H2,1-5H3

InChIKey

RNXGCOONIKRCFB-UHFFFAOYSA-N

Compound name

diethyl 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]+	486.23873	221.8
[M+Na]+	508.22067	228.0
[M-H]-	484.22417	229.9
[M+NH4]+	503.26527	225.9
[M+K]+	524.19461	221.6
[M+H-H2O]+	468.22871	209.5
[M+HCOO]-	530.22965	236.2
[M+CH3COO]-	544.24530	239.8
[M+Na-2H]-	506.20612	215.4
[M]+	485.23090	225.1
[M]-	485.23200	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.23873

221.8

[M+Na]+

508.22067

228.0

[M-H]-

484.22417

229.9

[M+NH4]+

503.26527

225.9

[M+K]+

524.19461

221.6

[M+H-H2O]+

468.22871

209.5

[M+HCOO]-

530.22965

236.2

[M+CH3COO]-

544.24530

239.8

[M+Na-2H]-

506.20612

215.4

[M]+

485.23090

225.1

[M]-

485.23200

225.1

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

Oprea1_703060

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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