PubChemLite - Sun 4752 (C34H35ClN4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)Cl)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCN3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C34H35ClN4O6/c1-23-28(29(30(32(35)36-23)33(40)44-2)26-14-9-15-27(22-26)39(42)43)34(41)45-21-20-37-16-18-38(19-17-37)31(24-10-5-3-6-11-24)25-12-7-4-8-13-25/h3-15,22,29,31,36H,16-21H2,1-2H3

InChIKey

HNVFSDOPQBVHEU-UHFFFAOYSA-N

Compound name

5-O-[2-(4-benzhydrylpiperazin-1-yl)ethyl] 3-O-methyl 2-chloro-6-methyl-4-(3-nitrophenyl)-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]+	631.23178	247.7
[M+Na]+	653.21372	245.3
[M-H]-	629.21722	255.3
[M+NH4]+	648.25832	241.5
[M+K]+	669.18766	235.3
[M+H-H2O]+	613.22176	236.3
[M+HCOO]-	675.22270	251.2
[M+CH3COO]-	689.23835	255.5
[M+Na-2H]-	651.19917	244.0
[M]+	630.22395	244.3
[M]-	630.22505	244.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.23178

247.7

[M+Na]+

653.21372

245.3

[M-H]-

629.21722

255.3

[M+NH4]+

648.25832

241.5

[M+K]+

669.18766

235.3

[M+H-H2O]+

613.22176

236.3

[M+HCOO]-

675.22270

251.2

[M+CH3COO]-

689.23835

255.5

[M+Na-2H]-

651.19917

244.0

[M]+

630.22395

244.3

[M]-

630.22505

244.3

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

Sun 4752

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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