PubChemLite - 39945-18-1 (C24H33N3O12)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(=C1NC(=C(C(=O)OCC)C(=O)OCC)NC(=C(C(=O)OCC)C(=O)OCC)N1)C(=O)OCC

InChI

InChI=1S/C24H33N3O12/c1-7-34-19(28)13(20(29)35-8-2)16-25-17(14(21(30)36-9-3)22(31)37-10-4)27-18(26-16)15(23(32)38-11-5)24(33)39-12-6/h25-27H,7-12H2,1-6H3

InChIKey

CXLPQHRVFUIUIX-UHFFFAOYSA-N

Compound name

diethyl 2-[4,6-bis(1,3-diethoxy-1,3-dioxopropan-2-ylidene)-1,3,5-triazinan-2-ylidene]propanedioate

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]+	556.21368	227.1
[M+Na]+	578.19562	239.1
[M-H]-	554.19912	237.8
[M+NH4]+	573.24022	243.6
[M+K]+	594.16956	231.2
[M+H-H2O]+	538.20366	232.9
[M+HCOO]-	600.20460	228.8
[M+CH3COO]-	614.22025	242.4
[M+Na-2H]-	576.18107	219.4
[M]+	555.20585	227.1
[M]-	555.20695	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.21368

227.1

[M+Na]+

578.19562

239.1

[M-H]-

554.19912

237.8

[M+NH4]+

573.24022

243.6

[M+K]+

594.16956

231.2

[M+H-H2O]+

538.20366

232.9

[M+HCOO]-

600.20460

228.8

[M+CH3COO]-

614.22025

242.4

[M+Na-2H]-

576.18107

219.4

[M]+

555.20585

227.1

[M]-

555.20695

227.1

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

39945-18-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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