PubChemLite - Nk 252 (C29H33N3O6)

Structural Information

Molecular Formula

SMILES

CCC1=CN=C(C=C1)COC(=O)C2=C(NC(=C(C2C3=COCCO3)C(=O)OCC4=NC=C(C=C4)CC)C)C

InChI

InChI=1S/C29H33N3O6/c1-5-20-7-9-22(30-13-20)15-37-28(33)25-18(3)32-19(4)26(27(25)24-17-35-11-12-36-24)29(34)38-16-23-10-8-21(6-2)14-31-23/h7-10,13-14,17,27,32H,5-6,11-12,15-16H2,1-4H3

InChIKey

YWKFGWNTDPFJIZ-UHFFFAOYSA-N

Compound name

bis[(5-ethylpyridin-2-yl)methyl] 4-(2,3-dihydro-1,4-dioxin-5-yl)-2,6-dimethyl-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]+	520.24422	232.4
[M+Na]+	542.22616	235.9
[M-H]-	518.22966	240.1
[M+NH4]+	537.27076	229.7
[M+K]+	558.20010	233.0
[M+H-H2O]+	502.23420	218.0
[M+HCOO]-	564.23514	241.3
[M+CH3COO]-	578.25079	245.0
[M+Na-2H]-	540.21161	228.3
[M]+	519.23639	235.3
[M]-	519.23749	235.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.24422

232.4

[M+Na]+

542.22616

235.9

[M-H]-

518.22966

240.1

[M+NH4]+

537.27076

229.7

[M+K]+

558.20010

233.0

[M+H-H2O]+

502.23420

218.0

[M+HCOO]-

564.23514

241.3

[M+CH3COO]-

578.25079

245.0

[M+Na-2H]-

540.21161

228.3

[M]+

519.23639

235.3

[M]-

519.23749

235.3

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

Nk 252

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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