PubChemLite - Chembl34683 (C28H36N4O4)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCC(=O)NC1=CC2=C(C=C1)C(=O)C3=C(C2=O)C=CC(=C3)NC(=O)CCN(CC)CC

InChI

InChI=1S/C28H36N4O4/c1-5-31(6-2)15-13-25(33)29-19-9-11-21-23(17-19)27(35)22-12-10-20(18-24(22)28(21)36)30-26(34)14-16-32(7-3)8-4/h9-12,17-18H,5-8,13-16H2,1-4H3,(H,29,33)(H,30,34)

InChIKey

LYHXLJHYOVPSQN-UHFFFAOYSA-N

Compound name

3-(diethylamino)-N-[6-[3-(diethylamino)propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide

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]+	493.28093	222.1
[M+Na]+	515.26287	223.7
[M-H]-	491.26637	228.1
[M+NH4]+	510.30747	231.0
[M+K]+	531.23681	221.7
[M+H-H2O]+	475.27091	211.8
[M+HCOO]-	537.27185	242.3
[M+CH3COO]-	551.28750	262.3
[M+Na-2H]-	513.24832	220.9
[M]+	492.27310	227.4
[M]-	492.27420	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.28093

222.1

[M+Na]+

515.26287

223.7

[M-H]-

491.26637

228.1

[M+NH4]+

510.30747

231.0

[M+K]+

531.23681

221.7

[M+H-H2O]+

475.27091

211.8

[M+HCOO]-

537.27185

242.3

[M+CH3COO]-

551.28750

262.3

[M+Na-2H]-

513.24832

220.9

[M]+

492.27310

227.4

[M]-

492.27420

227.4

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

Chembl34683

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe