K777 (C32H38N4O4S)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC3=CC=CC=C3)/C=C/S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/b24-19+/t28-,30-/m0/s1

InChIKey

RHJLQMVZXQKJKB-FPHSVDBKSA-N

Compound name

N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-methylpiperazine-1-carboxamide

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]+	575.268626	234.5
[M+Na]+	597.250568	231.5
[M-H]-	573.254074	240.9
[M+NH4]+	592.295173	232.9
[M+K]+	613.224508	225.2
[M+H-H2O]+	557.258610	221.8
[M+HCOO]-	619.259551	241.6
[M+CH3COO]-	633.275201	253.9
[M+Na-2H]-	595.236016	233.0
[M]+	574.26080142	231.1
[M]-	574.26189858	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.268626

234.5

[M+Na]+

597.250568

231.5

[M-H]-

573.254074

240.9

[M+NH4]+

592.295173

232.9

[M+K]+

613.224508

225.2

[M+H-H2O]+

557.258610

221.8

[M+HCOO]-

619.259551

241.6

[M+CH3COO]-

633.275201

253.9

[M+Na-2H]-

595.236016

233.0

[M]+

574.26080142

231.1

[M]-

574.26189858

231.1

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

K777

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe