PubChemLite - Wy 27569 hydrochloride (C21H22N4O6)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)CN3C=CN=C3

InChI

InChI=1S/C21H22N4O6/c1-4-31-21(27)19-16(11-24-9-8-22-12-24)23-13(2)17(20(26)30-3)18(19)14-6-5-7-15(10-14)25(28)29/h5-10,12,18,23H,4,11H2,1-3H3

InChIKey

BFLKGKGRZKABHQ-UHFFFAOYSA-N

Compound name

3-O-ethyl 5-O-methyl 2-(imidazol-1-ylmethyl)-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]+	427.16121	199.3
[M+Na]+	449.14315	203.7
[M-H]-	425.14665	204.5
[M+NH4]+	444.18775	204.7
[M+K]+	465.11709	195.8
[M+H-H2O]+	409.15119	192.9
[M+HCOO]-	471.15213	216.3
[M+CH3COO]-	485.16778	218.8
[M+Na-2H]-	447.12860	199.5
[M]+	426.15338	200.0
[M]-	426.15448	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.16121

199.3

[M+Na]+

449.14315

203.7

[M-H]-

425.14665

204.5

[M+NH4]+

444.18775

204.7

[M+K]+

465.11709

195.8

[M+H-H2O]+

409.15119

192.9

[M+HCOO]-

471.15213

216.3

[M+CH3COO]-

485.16778

218.8

[M+Na-2H]-

447.12860

199.5

[M]+

426.15338

200.0

[M]-

426.15448

200.0

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

Wy 27569 hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe