PubChemLite - Nsc219852 (C32H41N5O5)

Structural Information

Molecular Formula

SMILES

CC(C)C(C(=O)N1CCC2C1C(=O)NC(C(=O)N/C=C\C3=CC=C(O2)C=C3)CC4=CC=CC=C4)NC(=O)C(C)N(C)C

InChI

InChI=1S/C32H41N5O5/c1-20(2)27(35-29(38)21(3)36(4)5)32(41)37-18-16-26-28(37)31(40)34-25(19-23-9-7-6-8-10-23)30(39)33-17-15-22-11-13-24(42-26)14-12-22/h6-15,17,20-21,25-28H,16,18-19H2,1-5H3,(H,33,39)(H,34,40)(H,35,38)/b17-15-

InChIKey

OGCOHPMZUTVUAD-ICFOKQHNSA-N

Compound name

N-[1-[(13Z)-10-benzyl-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(17),13,15,18-tetraen-6-yl]-3-methyl-1-oxobutan-2-yl]-2-(dimethylamino)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]+	576.31808	236.2
[M+Na]+	598.30002	228.9
[M-H]-	574.30352	220.5
[M+NH4]+	593.34462	236.2
[M+K]+	614.27396	231.6
[M+H-H2O]+	558.30806	235.2
[M+HCOO]-	620.30900	228.2
[M+CH3COO]-	634.32465	232.4
[M+Na-2H]-	596.28547	234.8
[M]+	575.31025	235.2
[M]-	575.31135	235.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.31808

236.2

[M+Na]+

598.30002

228.9

[M-H]-

574.30352

220.5

[M+NH4]+

593.34462

236.2

[M+K]+

614.27396

231.6

[M+H-H2O]+

558.30806

235.2

[M+HCOO]-

620.30900

228.2

[M+CH3COO]-

634.32465

232.4

[M+Na-2H]-

596.28547

234.8

[M]+

575.31025

235.2

[M]-

575.31135

235.2

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

Nsc219852

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe