PubChemLite - (s)-2-((s)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-n-methyl-3-naphtalen-2-yl-propionamide (C33H36N4O3)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@H]1C(=O)N(CCC(=O)N1CC2=CC3=CC=CC=C3N=C2)[C@@H](CC4=CC5=CC=CC=C5C=C4)C(=O)NC

InChI

InChI=1S/C33H36N4O3/c1-22(2)16-30-33(40)36(29(32(39)34-3)19-23-12-13-25-8-4-5-9-26(25)17-23)15-14-31(38)37(30)21-24-18-27-10-6-7-11-28(27)35-20-24/h4-13,17-18,20,22,29-30H,14-16,19,21H2,1-3H3,(H,34,39)/t29-,30-/m0/s1

InChIKey

COVPLULNDBDXTN-KYJUHHDHSA-N

Compound name

(2S)-N-methyl-2-[(3S)-3-(2-methylpropyl)-2,5-dioxo-4-(quinolin-3-ylmethyl)-1,4-diazepan-1-yl]-3-naphthalen-2-ylpropanamide

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]+	537.28603	236.4
[M+Na]+	559.26797	239.9
[M-H]-	535.27147	243.8
[M+NH4]+	554.31257	238.4
[M+K]+	575.24191	237.9
[M+H-H2O]+	519.27601	223.6
[M+HCOO]-	581.27695	246.7
[M+CH3COO]-	595.29260	240.5
[M+Na-2H]-	557.25342	234.2
[M]+	536.27820	234.0
[M]-	536.27930	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.28603

236.4

[M+Na]+

559.26797

239.9

[M-H]-

535.27147

243.8

[M+NH4]+

554.31257

238.4

[M+K]+

575.24191

237.9

[M+H-H2O]+

519.27601

223.6

[M+HCOO]-

581.27695

246.7

[M+CH3COO]-

595.29260

240.5

[M+Na-2H]-

557.25342

234.2

[M]+

536.27820

234.0

[M]-

536.27930

234.0

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

(s)-2-((s)-3-isobutyl-2,5-dioxo-4-quinolin-3-ylmethyl-[1,4]diazepan-1yl)-n-methyl-3-naphtalen-2-yl-propionamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe