PubChemLite - Nsc651842 (C32H40N4O6)

Structural Information

Molecular Formula

SMILES

C1CCN(C(C1)CO)CCC(=O)NC2=CC3=C(C=C2)C(=O)C4=C(C3=O)C=CC(=C4)NC(=O)CCN5CCCCC5CO

InChI

InChI=1S/C32H40N4O6/c37-19-23-5-1-3-13-35(23)15-11-29(39)33-21-7-9-25-27(17-21)31(41)26-10-8-22(18-28(26)32(25)42)34-30(40)12-16-36-14-4-2-6-24(36)20-38/h7-10,17-18,23-24,37-38H,1-6,11-16,19-20H2,(H,33,39)(H,34,40)

InChIKey

BUISKGYSTRTFJV-UHFFFAOYSA-N

Compound name

3-[2-(hydroxymethyl)piperidin-1-yl]-N-[6-[3-[2-(hydroxymethyl)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]+	577.30208	235.3
[M+Na]+	599.28402	233.0
[M-H]-	575.28752	237.8
[M+NH4]+	594.32862	234.5
[M+K]+	615.25796	227.7
[M+H-H2O]+	559.29206	222.6
[M+HCOO]-	621.29300	239.4
[M+CH3COO]-	635.30865	261.1
[M+Na-2H]-	597.26947	231.0
[M]+	576.29425	228.4
[M]-	576.29535	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.30208

235.3

[M+Na]+

599.28402

233.0

[M-H]-

575.28752

237.8

[M+NH4]+

594.32862

234.5

[M+K]+

615.25796

227.7

[M+H-H2O]+

559.29206

222.6

[M+HCOO]-

621.29300

239.4

[M+CH3COO]-

635.30865

261.1

[M+Na-2H]-

597.26947

231.0

[M]+

576.29425

228.4

[M]-

576.29535

228.4

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

Nsc651842

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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