PubChemLite - Mcs-692 (C25H33ClN4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H33ClN4O3/c1-20(31)29-23(24(32)28-18-21-10-4-2-5-11-21)14-8-9-17-30(25(33)27-16-15-26)19-22-12-6-3-7-13-22/h2-7,10-13,23H,8-9,14-19H2,1H3,(H,27,33)(H,28,32)(H,29,31)/t23-/m0/s1

InChIKey

ZSKORNXGCDFRGY-QHCPKHFHSA-N

Compound name

(2S)-2-acetamido-N-benzyl-6-[benzyl(2-chloroethylcarbamoyl)amino]hexanamide

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]+	473.23140	218.5
[M+Na]+	495.21334	217.3
[M-H]-	471.21684	224.1
[M+NH4]+	490.25794	225.6
[M+K]+	511.18728	213.3
[M+H-H2O]+	455.22138	208.3
[M+HCOO]-	517.22232	236.5
[M+CH3COO]-	531.23797	246.2
[M+Na-2H]-	493.19879	216.7
[M]+	472.22357	221.7
[M]-	472.22467	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.23140

218.5

[M+Na]+

495.21334

217.3

[M-H]-

471.21684

224.1

[M+NH4]+

490.25794

225.6

[M+K]+

511.18728

213.3

[M+H-H2O]+

455.22138

208.3

[M+HCOO]-

517.22232

236.5

[M+CH3COO]-

531.23797

246.2

[M+Na-2H]-

493.19879

216.7

[M]+

472.22357

221.7

[M]-

472.22467

221.7

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

Mcs-692

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe