CID 3038163

31337-83-4

Structural Information

Molecular Formula

C₁₂H₂₁N₂O₅PS

SMILES

C1CC[C@H]2[C@@H](C1)C(=O)N(C2=O)CCNCCSP(=O)(O)O

InChI

InChI=1S/C12H21N2O5PS/c15-11-9-3-1-2-4-10(9)12(16)14(11)7-5-13-6-8-21-20(17,18)19/h9-10,13H,1-8H2,(H2,17,18,19)/t9-,10+

InChIKey

FZZYTFNDLUETAP-AOOOYVTPSA-N

Compound name

2-[2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]ethylamino]ethylsulfanylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 336.09088 Da
Monoisotopic Mass: -3.3
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]+	337.098156	171.5
[M+Na]+	359.080098	175.1
[M-H]-	335.083604	169.4
[M+NH4]+	354.124703	185.7
[M+K]+	375.054038	172.0
[M+H-H2O]+	319.088140	163.7
[M+HCOO]-	381.089081	186.8
[M+CH3COO]-	395.104731	204.8
[M+Na-2H]-	357.065546	169.2
[M]+	336.09033142	171.4
[M]-	336.09142858	171.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.