PubChemLite - Benzamide, n-[2-[4-(cyclopropylcarbonyl)-3-methyl-1-piperazinyl]-1-[[7-(1,1-dimethylethyl)-1h-indol-3-yl]methyl]-2-oxoethyl]-4-nitro- (C31H37N5O5)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1C(=O)C2CC2)C(=O)C(CC3=CNC4=C3C=CC=C4C(C)(C)C)NC(=O)C5=CC=C(C=C5)[N+](=O)[O-]

InChI

InChI=1S/C31H37N5O5/c1-19-18-34(14-15-35(19)29(38)21-8-9-21)30(39)26(33-28(37)20-10-12-23(13-11-20)36(40)41)16-22-17-32-27-24(22)6-5-7-25(27)31(2,3)4/h5-7,10-13,17,19,21,26,32H,8-9,14-16,18H2,1-4H3,(H,33,37)

InChIKey

DNDVBYOVESXLDM-UHFFFAOYSA-N

Compound name

N-[3-(7-tert-butyl-1H-indol-3-yl)-1-[4-(cyclopropanecarbonyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]-4-nitrobenzamide

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]+	560.28678	224.1
[M+Na]+	582.26872	224.9
[M-H]-	558.27222	231.6
[M+NH4]+	577.31332	220.2
[M+K]+	598.24266	214.4
[M+H-H2O]+	542.27676	219.4
[M+HCOO]-	604.27770	234.4
[M+CH3COO]-	618.29335	247.8
[M+Na-2H]-	580.25417	223.4
[M]+	559.27895	222.2
[M]-	559.28005	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.28678

224.1

[M+Na]+

582.26872

224.9

[M-H]-

558.27222

231.6

[M+NH4]+

577.31332

220.2

[M+K]+

598.24266

214.4

[M+H-H2O]+

542.27676

219.4

[M+HCOO]-

604.27770

234.4

[M+CH3COO]-

618.29335

247.8

[M+Na-2H]-

580.25417

223.4

[M]+

559.27895

222.2

[M]-

559.28005

222.2

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

Benzamide, n-[2-[4-(cyclopropylcarbonyl)-3-methyl-1-piperazinyl]-1-[[7-(1,1-dimethylethyl)-1h-indol-3-yl]methyl]-2-oxoethyl]-4-nitro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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