CID 135566716

N-{(1s)-3-[(5s)-5-tert-butyl-1-(3,3-dimethylbutyl)-4-hydroxy-2-oxo-2,5-dihydro-1h-pyrrol-3-yl]-1-ethoxy-1-oxido-1,4-dihydro-2,4,1-benzodiazaphosphinin-7-yl}methanesulfonamide

Structural Information

Molecular Formula
C24H37N4O6PS
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

compound 2d structure
1
Annotation Hits

2
References

4
Patents

540.21716 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.22444 224.3
[M+Na]+ 563.20638 230.0
[M+NH4]+ 558.25098 226.1
[M+K]+ 579.18032 227.3
[M-H]- 539.20988 221.0
[M+Na-2H]- 561.19183 225.2
[M]+ 540.21661 224.2
[M]- 540.21771 224.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe