PubChemLite - Ethyl 3-[[4-[4-[(z)-n'-ethoxycarbonylcarbamimidoyl]phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoate (C27H37N5O6S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCN(C1CCN(CC1)CC(=O)OCC)C2=NC(=CS2)C3=CC=C(C=C3)/C(=N/C(=O)OCC)/N

InChI

InChI=1S/C27H37N5O6S/c1-4-36-23(33)13-16-32(21-11-14-31(15-12-21)17-24(34)37-5-2)26-29-22(18-39-26)19-7-9-20(10-8-19)25(28)30-27(35)38-6-3/h7-10,18,21H,4-6,11-17H2,1-3H3,(H2,28,30,35)

InChIKey

WJMRSKGCJGOLKV-UHFFFAOYSA-N

Compound name

ethyl 3-[[4-[4-[(Z)-N'-ethoxycarbonylcarbamimidoyl]phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoate

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]+	560.25374	233.0
[M+Na]+	582.23568	231.3
[M-H]-	558.23918	240.3
[M+NH4]+	577.28028	235.9
[M+K]+	598.20962	230.1
[M+H-H2O]+	542.24372	221.7
[M+HCOO]-	604.24466	245.5
[M+CH3COO]-	618.26031	259.4
[M+Na-2H]-	580.22113	226.3
[M]+	559.24591	237.9
[M]-	559.24701	237.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.25374

233.0

[M+Na]+

582.23568

231.3

[M-H]-

558.23918

240.3

[M+NH4]+

577.28028

235.9

[M+K]+

598.20962

230.1

[M+H-H2O]+

542.24372

221.7

[M+HCOO]-

604.24466

245.5

[M+CH3COO]-

618.26031

259.4

[M+Na-2H]-

580.22113

226.3

[M]+

559.24591

237.9

[M]-

559.24701

237.9

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

Ethyl 3-[[4-[4-[(z)-n'-ethoxycarbonylcarbamimidoyl]phenyl]-1,3-thiazol-2-yl]-[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]amino]propanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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