PubChemLite - Oprea1_021972 (C28H28BrN3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H28BrN3O4/c1-5-35-27(33)23-17(3)30-18(4)24(28(34)36-6-2)25(23)22-16-32(21-10-8-7-9-11-21)31-26(22)19-12-14-20(29)15-13-19/h7-16,25,30H,5-6H2,1-4H3

InChIKey

IZAFKSYWKVIRTA-UHFFFAOYSA-N

Compound name

diethyl 4-[3-(4-bromophenyl)-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]+	550.13362	224.9
[M+Na]+	572.11556	233.4
[M-H]-	548.11906	235.1
[M+NH4]+	567.16016	230.8
[M+K]+	588.08950	220.7
[M+H-H2O]+	532.12360	220.1
[M+HCOO]-	594.12454	237.6
[M+CH3COO]-	608.14019	242.7
[M+Na-2H]-	570.10101	220.4
[M]+	549.12579	246.0
[M]-	549.12689	246.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.13362

224.9

[M+Na]+

572.11556

233.4

[M-H]-

548.11906

235.1

[M+NH4]+

567.16016

230.8

[M+K]+

588.08950

220.7

[M+H-H2O]+

532.12360

220.1

[M+HCOO]-

594.12454

237.6

[M+CH3COO]-

608.14019

242.7

[M+Na-2H]-

570.10101

220.4

[M]+

549.12579

246.0

[M]-

549.12689

246.0

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

Oprea1_021972

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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