Idx375 (C24H37N4O6PS)

Structural Information

Molecular Formula

SMILES

CCO[P@@]1(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)NC(=N1)C3=C([C@@H](N(C3=O)CCC(C)(C)C)C(C)(C)C)O

InChI

InChI=1S/C24H37N4O6PS/c1-9-34-35(31)17-14-15(27-36(8,32)33)10-11-16(17)25-21(26-35)18-19(29)20(24(5,6)7)28(22(18)30)13-12-23(2,3)4/h10-11,14,20,27,29H,9,12-13H2,1-8H3,(H,25,26,31)/t20-,35+/m1/s1

InChIKey

FKLYVKZFUGOUQH-GOKJBEJGSA-N

Compound name

N-[(1S)-3-[(2S)-2-tert-butyl-1-(3,3-dimethylbutyl)-3-hydroxy-5-oxo-2H-pyrrol-4-yl]-1-ethoxy-1-oxo-4H-2,4,1lambda5-benzodiazaphosphinin-7-yl]methanesulfonamide

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]+	541.224436	227.4
[M+Na]+	563.206378	232.5
[M-H]-	539.209884	227.4
[M+NH4]+	558.250983	233.2
[M+K]+	579.180318	229.3
[M+H-H2O]+	523.214420	219.0
[M+HCOO]-	585.215361	237.1
[M+CH3COO]-	599.231011	247.0
[M+Na-2H]-	561.191826	227.4
[M]+	540.21661142	233.3
[M]-	540.21770858	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.224436

227.4

[M+Na]+

563.206378

232.5

[M-H]-

539.209884

227.4

[M+NH4]+

558.250983

233.2

[M+K]+

579.180318

229.3

[M+H-H2O]+

523.214420

219.0

[M+HCOO]-

585.215361

237.1

[M+CH3COO]-

599.231011

247.0

[M+Na-2H]-

561.191826

227.4

[M]+

540.21661142

233.3

[M]-

540.21770858

233.3

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

Idx375

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe