PubChemLite - Nsc651841 (C34H44N4O6)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1CCO)CCC(=O)NC2=CC3=C(C=C2)C(=O)C4=C(C3=O)C=CC(=C4)NC(=O)CCN5CCC(CC5)CCO

InChI

InChI=1S/C34H44N4O6/c39-19-11-23-5-13-37(14-6-23)17-9-31(41)35-25-1-3-27-29(21-25)34(44)28-4-2-26(22-30(28)33(27)43)36-32(42)10-18-38-15-7-24(8-16-38)12-20-40/h1-4,21-24,39-40H,5-20H2,(H,35,41)(H,36,42)

InChIKey

BTSNBNOEUZCDMV-UHFFFAOYSA-N

Compound name

3-[4-(2-hydroxyethyl)piperidin-1-yl]-N-[6-[3-[4-(2-hydroxyethyl)piperidin-1-yl]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]+	605.33338	242.9
[M+Na]+	627.31532	239.7
[M-H]-	603.31882	245.0
[M+NH4]+	622.35992	240.9
[M+K]+	643.28926	234.1
[M+H-H2O]+	587.32336	229.9
[M+HCOO]-	649.32430	246.4
[M+CH3COO]-	663.33995	266.7
[M+Na-2H]-	625.30077	237.7
[M]+	604.32555	236.6
[M]-	604.32665	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.33338

242.9

[M+Na]+

627.31532

239.7

[M-H]-

603.31882

245.0

[M+NH4]+

622.35992

240.9

[M+K]+

643.28926

234.1

[M+H-H2O]+

587.32336

229.9

[M+HCOO]-

649.32430

246.4

[M+CH3COO]-

663.33995

266.7

[M+Na-2H]-

625.30077

237.7

[M]+

604.32555

236.6

[M]-

604.32665

236.6

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

Nsc651841

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe