CID 92477

Brn 2477282

Structural Information

Molecular Formula
C7H20N2O7P2S2
SMILES
C(CSP(=O)(O)O)NCC(CNCCSP(=O)(O)O)O
InChI
InChI=1S/C7H20N2O7P2S2/c10-7(5-8-1-3-19-17(11,12)13)6-9-2-4-20-18(14,15)16/h7-10H,1-6H2,(H2,11,12,13)(H2,14,15,16)
InChIKey
AEYOOYGXUSCILK-UHFFFAOYSA-N
Compound name
2-[[2-hydroxy-3-(2-phosphonosulfanylethylamino)propyl]amino]ethylsulfanylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.0187 Da
Monoisotopic Mass

-8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.02598 170.1
[M+Na]+ 393.00792 169.3
[M-H]- 369.01142 159.1
[M+NH4]+ 388.05252 176.4
[M+K]+ 408.98186 165.2
[M+H-H2O]+ 353.01596 158.3
[M+HCOO]- 415.01690 190.8
[M+CH3COO]- 429.03255 205.7
[M+Na-2H]- 390.99337 169.0
[M]+ 370.01815 170.6
[M]- 370.01925 170.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.