CID 208206

Brn 1503277

Structural Information

Molecular Formula

C₁₆H₂₃N₂O₅PS

SMILES

CC(C)(CSP(=O)(O)O)NCCCCN1C(=O)C2=CC=CC=C2C1=O

InChI

InChI=1S/C16H23N2O5PS/c1-16(2,11-25-24(21,22)23)17-9-5-6-10-18-14(19)12-7-3-4-8-13(12)15(18)20/h3-4,7-8,17H,5-6,9-11H2,1-2H3,(H2,21,22,23)

InChIKey

GQNUWXHRQJXXCI-UHFFFAOYSA-N

Compound name

[2-[4-(1,3-dioxoisoindol-2-yl)butylamino]-2-methylpropyl]sulfanylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 386.10654 Da
Monoisotopic Mass: -1.3
XlogP (predicted)

Profile

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]+	387.113816	189.1
[M+Na]+	409.095758	194.0
[M-H]-	385.099264	187.8
[M+NH4]+	404.140363	201.5
[M+K]+	425.069698	190.2
[M+H-H2O]+	369.103800	180.9
[M+HCOO]-	431.104741	205.7
[M+CH3COO]-	445.120391	215.9
[M+Na-2H]-	407.081206	188.8
[M]+	386.10599142	193.7
[M]-	386.10708858	193.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.