CID 338114

Nsc359095

Structural Information

Molecular Formula
C6H18N2O6P2S2
SMILES
C(CSSCCC(N)P(=O)(O)O)C(N)P(=O)(O)O
InChI
InChI=1S/C6H18N2O6P2S2/c7-5(15(9,10)11)1-3-17-18-4-2-6(8)16(12,13)14/h5-6H,1-4,7-8H2,(H2,9,10,11)(H2,12,13,14)
InChIKey
XQQQJQJIMDCXSC-UHFFFAOYSA-N
Compound name
[1-amino-3-[(3-amino-3-phosphonopropyl)disulfanyl]propyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.00815 Da
Monoisotopic Mass

-8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.01543 165.0
[M+Na]+ 362.99737 165.1
[M-H]- 339.00087 154.6
[M+NH4]+ 358.04197 174.6
[M+K]+ 378.97131 161.4
[M+H-H2O]+ 323.00541 153.5
[M+HCOO]- 385.00635 179.8
[M+CH3COO]- 399.02200 202.6
[M+Na-2H]- 360.98282 160.9
[M]+ 340.00760 163.2
[M]- 340.00870 163.2
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.