179524-67-5 (C20H27FN6O5S)

Structural Information

Molecular Formula

SMILES

C1C=CN(C(=O)C1NS(=O)(=O)CC2=CC=CC=C2F)CC(=O)N[C@@H](CCCN=C(N)N)C=O

InChI

InChI=1S/C20H27FN6O5S/c21-16-7-2-1-5-14(16)13-33(31,32)26-17-8-4-10-27(19(17)30)11-18(29)25-15(12-28)6-3-9-24-20(22)23/h1-2,4-5,7,10,12,15,17,26H,3,6,8-9,11,13H2,(H,25,29)(H4,22,23,24)/t15-,17?/m0/s1

InChIKey

WTOLVDCIEAOYHH-MYJWUSKBSA-N

Compound name

N-[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[3-[(2-fluorophenyl)methylsulfonylamino]-2-oxo-3,4-dihydropyridin-1-yl]acetamide

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]+	483.182046	206.9
[M+Na]+	505.163988	207.4
[M-H]-	481.167494	209.4
[M+NH4]+	500.208593	211.1
[M+K]+	521.137928	203.6
[M+H-H2O]+	465.172030	195.6
[M+HCOO]-	527.172971	221.3
[M+CH3COO]-	541.188621	248.8
[M+Na-2H]-	503.149436	206.0
[M]+	482.17422142	204.4
[M]-	482.17531858	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.182046

206.9

[M+Na]+

505.163988

207.4

[M-H]-

481.167494

209.4

[M+NH4]+

500.208593

211.1

[M+K]+

521.137928

203.6

[M+H-H2O]+

465.172030

195.6

[M+HCOO]-

527.172971

221.3

[M+CH3COO]-

541.188621

248.8

[M+Na-2H]-

503.149436

206.0

[M]+

482.17422142

204.4

[M]-

482.17531858

204.4

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

179524-67-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe