PubChemLite - Chemdiv1_010134 (C26H24N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CN(N=C2C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC=C4)C(=O)OC

InChI

InChI=1S/C26H24N4O6/c1-15-21(25(31)35-3)23(22(16(2)27-15)26(32)36-4)20-14-29(18-8-6-5-7-9-18)28-24(20)17-10-12-19(13-11-17)30(33)34/h5-14,23,27H,1-4H3

InChIKey

GVXWPPALUGSXOV-UHFFFAOYSA-N

Compound name

dimethyl 2,6-dimethyl-4-[3-(4-nitrophenyl)-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]+	489.17688	216.3
[M+Na]+	511.15882	220.7
[M-H]-	487.16232	224.9
[M+NH4]+	506.20342	218.8
[M+K]+	527.13276	211.7
[M+H-H2O]+	471.16686	208.5
[M+HCOO]-	533.16780	232.4
[M+CH3COO]-	547.18345	232.3
[M+Na-2H]-	509.14427	214.9
[M]+	488.16905	216.6
[M]-	488.17015	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.17688

216.3

[M+Na]+

511.15882

220.7

[M-H]-

487.16232

224.9

[M+NH4]+

506.20342

218.8

[M+K]+

527.13276

211.7

[M+H-H2O]+

471.16686

208.5

[M+HCOO]-

533.16780

232.4

[M+CH3COO]-

547.18345

232.3

[M+Na-2H]-

509.14427

214.9

[M]+

488.16905

216.6

[M]-

488.17015

216.6

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

Chemdiv1_010134

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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