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	225.8
[M+Na]+	578.19562	227.2
[M+NH4]+	573.24022	231.9
[M+K]+	594.16956	228.0
[M-H]-	554.19912	232.2
[M+Na-2H]-	576.18107	232.8
[M]+	555.20585	228.2
[M]-	555.20695	228.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.21368

225.8

[M+Na]+

578.19562

227.2

[M+NH4]+

573.24022

231.9

[M+K]+

594.16956

228.0

[M-H]-

554.19912

232.2

[M+Na-2H]-

576.18107

232.8

[M]+

555.20585

228.2

[M]-

555.20695

228.2

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

Patent stripe