PubChemLite - Ethyl 4-[12-(5-ethoxycarbonyl-2-methylsulfanyl-pyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecan-3-yl]-2-methylsulfanyl-pyrimidine-5-carboxylate (C28H42N8O4S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CN=C(N=C1N2CC[N+]3(CC2)CC[N+]4(CCN(CC4)C5=NC(=NC=C5C(=O)OCC)SC)CC3)SC

InChI

InChI=1S/C28H42N8O4S2/c1-5-39-25(37)21-19-29-27(41-3)31-23(21)33-7-11-35(12-8-33)15-17-36(18-16-35)13-9-34(10-14-36)24-22(26(38)40-6-2)20-30-28(32-24)42-4/h19-20H,5-18H2,1-4H3/q+2

InChIKey

XGJCTBMOVBAUGH-UHFFFAOYSA-N

Compound name

ethyl 4-[12-(5-ethoxycarbonyl-2-methylsulfanylpyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.59.26]hexadecan-3-yl]-2-methylsulfanylpyrimidine-5-carboxylate

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]+	619.28432	226.9
[M+Na]+	641.26626	227.6
[M-H]-	617.26976	227.0
[M+NH4]+	636.31086	222.3
[M+K]+	657.24020	210.5
[M+H-H2O]+	601.27430	218.4
[M+HCOO]-	663.27524	217.0
[M+CH3COO]-	677.29089	241.2
[M+Na-2H]-	639.25171	230.6
[M]+	618.27649	219.9
[M]-	618.27759	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

619.28432

226.9

[M+Na]+

641.26626

227.6

[M-H]-

617.26976

227.0

[M+NH4]+

636.31086

222.3

[M+K]+

657.24020

210.5

[M+H-H2O]+

601.27430

218.4

[M+HCOO]-

663.27524

217.0

[M+CH3COO]-

677.29089

241.2

[M+Na-2H]-

639.25171

230.6

[M]+

618.27649

219.9

[M]-

618.27759

219.9

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

Ethyl 4-[12-(5-ethoxycarbonyl-2-methylsulfanyl-pyrimidin-4-yl)-3,12-diaza-6,9-diazoniadispiro[5.2.5^{9}.2^{6}]hexadecan-3-yl]-2-methylsulfanyl-pyrimidine-5-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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