PubChemLite - Chembl329342 (C31H26N2O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C(C1C#CC2=CC=CC=C2)C(=O)OCC3=CC(=CC=C3)[N+](=O)[O-])C4=CC=CC=C4)C

InChI

InChI=1S/C31H26N2O6/c1-3-38-30(34)27-21(2)32-29(24-14-8-5-9-15-24)28(26(27)18-17-22-11-6-4-7-12-22)31(35)39-20-23-13-10-16-25(19-23)33(36)37/h4-16,19,26,32H,3,20H2,1-2H3

InChIKey

WICWQHSRWZIPNB-UHFFFAOYSA-N

Compound name

3-O-ethyl 5-O-[(3-nitrophenyl)methyl] 2-methyl-6-phenyl-4-(2-phenylethynyl)-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]+	523.18638	238.5
[M+Na]+	545.16832	242.7
[M-H]-	521.17182	242.9
[M+NH4]+	540.21292	238.5
[M+K]+	561.14226	229.9
[M+H-H2O]+	505.17636	223.4
[M+HCOO]-	567.17730	248.5
[M+CH3COO]-	581.19295	238.6
[M+Na-2H]-	543.15377	234.5
[M]+	522.17855	230.7
[M]-	522.17965	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.18638

238.5

[M+Na]+

545.16832

242.7

[M-H]-

521.17182

242.9

[M+NH4]+

540.21292

238.5

[M+K]+

561.14226

229.9

[M+H-H2O]+

505.17636

223.4

[M+HCOO]-

567.17730

248.5

[M+CH3COO]-

581.19295

238.6

[M+Na-2H]-

543.15377

234.5

[M]+

522.17855

230.7

[M]-

522.17965

230.7

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

Chembl329342

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe