PubChemLite - Chemdiv1_009956 (C29H31N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H31N3O5/c1-6-36-28(33)24-18(3)30-19(4)25(29(34)37-7-2)26(24)23-17-32(21-11-9-8-10-12-21)31-27(23)20-13-15-22(35-5)16-14-20/h8-17,26,30H,6-7H2,1-5H3

InChIKey

QJQLMZWUMKNORM-UHFFFAOYSA-N

Compound name

diethyl 4-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-2,6-dimethyl-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]+	502.23366	224.1
[M+Na]+	524.21560	229.9
[M-H]-	500.21910	232.2
[M+NH4]+	519.26020	227.4
[M+K]+	540.18954	224.4
[M+H-H2O]+	484.22364	211.7
[M+HCOO]-	546.22458	238.6
[M+CH3COO]-	560.24023	241.9
[M+Na-2H]-	522.20105	218.0
[M]+	501.22583	228.7
[M]-	501.22693	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.23366

224.1

[M+Na]+

524.21560

229.9

[M-H]-

500.21910

232.2

[M+NH4]+

519.26020

227.4

[M+K]+

540.18954

224.4

[M+H-H2O]+

484.22364

211.7

[M+HCOO]-

546.22458

238.6

[M+CH3COO]-

560.24023

241.9

[M+Na-2H]-

522.20105

218.0

[M]+

501.22583

228.7

[M]-

501.22693

228.7

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

Chemdiv1_009956

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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