PubChemLite - Nky-722 (C28H38N4O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(C(=C(N1)C)C(=O)OCC(C)(C)CN2CCN(CC2)CC=C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C28H38N4O6/c1-7-11-30-12-14-31(15-13-30)17-28(4,5)18-38-27(34)24-20(3)29-19(2)23(26(33)37-6)25(24)21-9-8-10-22(16-21)32(35)36/h7-10,16,25,29H,1,11-15,17-18H2,2-6H3

InChIKey

QBTSPDQKRVMTRU-UHFFFAOYSA-N

Compound name

5-O-[2,2-dimethyl-3-(4-prop-2-enylpiperazin-1-yl)propyl] 3-O-methyl 2,6-dimethyl-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]+	527.28638	229.4
[M+Na]+	549.26832	229.5
[M-H]-	525.27182	232.4
[M+NH4]+	544.31292	228.8
[M+K]+	565.24226	220.9
[M+H-H2O]+	509.27636	222.2
[M+HCOO]-	571.27730	237.5
[M+CH3COO]-	585.29295	241.5
[M+Na-2H]-	547.25377	227.2
[M]+	526.27855	226.8
[M]-	526.27965	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.28638

229.4

[M+Na]+

549.26832

229.5

[M-H]-

525.27182

232.4

[M+NH4]+

544.31292

228.8

[M+K]+

565.24226

220.9

[M+H-H2O]+

509.27636

222.2

[M+HCOO]-

571.27730

237.5

[M+CH3COO]-

585.29295

241.5

[M+Na-2H]-

547.25377

227.2

[M]+

526.27855

226.8

[M]-

526.27965

226.8

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

Nky-722

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe