PubChemLite - Mcs-686 (C24H31ClN4O3)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H](CCCN(CC1=CC=CC=C1)C(=O)NCCCl)C(=O)NCC2=CC=CC=C2

InChI

InChI=1S/C24H31ClN4O3/c1-19(30)28-22(23(31)27-17-20-9-4-2-5-10-20)13-8-16-29(24(32)26-15-14-25)18-21-11-6-3-7-12-21/h2-7,9-12,22H,8,13-18H2,1H3,(H,26,32)(H,27,31)(H,28,30)/t22-/m0/s1

InChIKey

DURVKXKTZAQPGP-QFIPXVFZSA-N

Compound name

(2S)-2-acetamido-N-benzyl-5-[benzyl(2-chloroethylcarbamoyl)amino]pentanamide

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]+	459.21575	214.1
[M+Na]+	481.19769	213.4
[M-H]-	457.20119	220.0
[M+NH4]+	476.24229	221.9
[M+K]+	497.17163	209.6
[M+H-H2O]+	441.20573	204.2
[M+HCOO]-	503.20667	232.5
[M+CH3COO]-	517.22232	243.3
[M+Na-2H]-	479.18314	212.9
[M]+	458.20792	217.0
[M]-	458.20902	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.21575

214.1

[M+Na]+

481.19769

213.4

[M-H]-

457.20119

220.0

[M+NH4]+

476.24229

221.9

[M+K]+

497.17163

209.6

[M+H-H2O]+

441.20573

204.2

[M+HCOO]-

503.20667

232.5

[M+CH3COO]-

517.22232

243.3

[M+Na-2H]-

479.18314

212.9

[M]+

458.20792

217.0

[M]-

458.20902

217.0

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

Mcs-686

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe