PubChemLite - Nsc653146 (C30H38N2O8S)

Structural Information

Molecular Formula

SMILES

CCCC1=C(NC(=C1C(=O)OCC)C2=CC=C(S2)C3=C(C(=C(N3)C(=O)OCC)CCC)C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C30H38N2O8S/c1-7-13-17-21(27(33)37-9-3)25(31-23(17)29(35)39-11-5)19-15-16-20(41-19)26-22(28(34)38-10-4)18(14-8-2)24(32-26)30(36)40-12-6/h15-16,31-32H,7-14H2,1-6H3

InChIKey

YLZKRVZVFKPNNF-UHFFFAOYSA-N

Compound name

diethyl 5-[5-[3,5-bis(ethoxycarbonyl)-4-propyl-1H-pyrrol-2-yl]thiophen-2-yl]-3-propyl-1H-pyrrole-2,4-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]+	587.24214	242.5
[M+Na]+	609.22408	246.6
[M-H]-	585.22758	249.1
[M+NH4]+	604.26868	248.2
[M+K]+	625.19802	243.8
[M+H-H2O]+	569.23212	236.1
[M+HCOO]-	631.23306	254.4
[M+CH3COO]-	645.24871	250.9
[M+Na-2H]-	607.20953	228.9
[M]+	586.23431	256.6
[M]-	586.23541	256.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.24214

242.5

[M+Na]+

609.22408

246.6

[M-H]-

585.22758

249.1

[M+NH4]+

604.26868

248.2

[M+K]+

625.19802

243.8

[M+H-H2O]+

569.23212

236.1

[M+HCOO]-

631.23306

254.4

[M+CH3COO]-

645.24871

250.9

[M+Na-2H]-

607.20953

228.9

[M]+

586.23431

256.6

[M]-

586.23541

256.6

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

Nsc653146

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe