PubChemLite - A-(dimethylamino)-n-[7-(1-methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]benzenepropanamide, 9ci (C34H40N4O4)

Structural Information

Molecular Formula

SMILES

CCC(C)C1C(=O)N/C=C\C2=CC=C(C=C2)OC(C(C(=O)N1)NC(=O)C(CC3=CC=CC=C3)N(C)C)C4=CC=CC=C4

InChI

InChI=1S/C34H40N4O4/c1-5-23(2)29-33(40)35-21-20-24-16-18-27(19-17-24)42-31(26-14-10-7-11-15-26)30(34(41)36-29)37-32(39)28(38(3)4)22-25-12-8-6-9-13-25/h6-21,23,28-31H,5,22H2,1-4H3,(H,35,40)(H,36,41)(H,37,39)/b21-20-

InChIKey

GVFKEVFAPIUOAI-MRCUWXFGSA-N

Compound name

N-[(10Z)-7-butan-2-yl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(dimethylamino)-3-phenylpropanamide

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]+	569.31221	225.6
[M+Na]+	591.29415	233.4
[M+NH4]+	586.33875	229.4
[M+K]+	607.26809	226.6
[M-H]-	567.29765	223.5
[M+Na-2H]-	589.27960	218.6
[M]+	568.30438	225.3
[M]-	568.30548	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.31221

225.6

[M+Na]+

591.29415

233.4

[M+NH4]+

586.33875

229.4

[M+K]+

607.26809

226.6

[M-H]-

567.29765

223.5

[M+Na-2H]-

589.27960

218.6

[M]+

568.30438

225.3

[M]-

568.30548

225.3

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

A-(dimethylamino)-n-[7-(1-methylpropyl)-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-10,12,14,15-tetraen-4-yl]benzenepropanamide, 9ci

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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