PubChemLite - Nsc653144 (C30H40N2O10)

Structural Information

Molecular Formula

SMILES

CCCC1=C(NC(=C1C(=O)OCC)C(=O)CCC(=O)C2=C(C(=C(N2)C(=O)OCC)CCC)C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C30H40N2O10/c1-7-13-17-21(27(35)39-9-3)25(31-23(17)29(37)41-11-5)19(33)15-16-20(34)26-22(28(36)40-10-4)18(14-8-2)24(32-26)30(38)42-12-6/h31-32H,7-16H2,1-6H3

InChIKey

XYXRQAAQUIONIT-UHFFFAOYSA-N

Compound name

diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-propyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-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]+	589.27558	236.5
[M+Na]+	611.25752	238.7
[M-H]-	587.26102	238.5
[M+NH4]+	606.30212	242.6
[M+K]+	627.23146	237.7
[M+H-H2O]+	571.26556	228.7
[M+HCOO]-	633.26650	237.4
[M+CH3COO]-	647.28215	255.1
[M+Na-2H]-	609.24297	223.8
[M]+	588.26775	249.5
[M]-	588.26885	249.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.27558

236.5

[M+Na]+

611.25752

238.7

[M-H]-

587.26102

238.5

[M+NH4]+

606.30212

242.6

[M+K]+

627.23146

237.7

[M+H-H2O]+

571.26556

228.7

[M+HCOO]-

633.26650

237.4

[M+CH3COO]-

647.28215

255.1

[M+Na-2H]-

609.24297

223.8

[M]+

588.26775

249.5

[M]-

588.26885

249.5

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

Nsc653144

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe