CID 3069076

84295-06-7

Structural Information

Molecular Formula
C18H24N9O6PS
SMILES
C1=CNC(=O)N(C1=O)CCNP(=S)(NCCN2C(=O)C=CNC2=O)NCCN3C(=O)C=CNC3=O
InChI
InChI=1S/C18H24N9O6PS/c28-13-1-4-19-16(31)25(13)10-7-22-34(35,23-8-11-26-14(29)2-5-20-17(26)32)24-9-12-27-15(30)3-6-21-18(27)33/h1-6H,7-12H2,(H,19,31)(H,20,32)(H,21,33)(H3,22,23,24,35)
InChIKey
FFAVMGCGHRNDGJ-UHFFFAOYSA-N
Compound name
3-[2-[bis[2-(2,4-dioxo-1H-pyrimidin-3-yl)ethylamino]phosphinothioylamino]ethyl]-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.1308 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.13808 213.6
[M+Na]+ 548.12002 219.3
[M-H]- 524.12352 212.0
[M+NH4]+ 543.16462 208.8
[M+K]+ 564.09396 210.2
[M+H-H2O]+ 508.12806 200.1
[M+HCOO]- 570.12900 228.6
[M+CH3COO]- 584.14465 243.4
[M+Na-2H]- 546.10547 215.7
[M]+ 525.13025 213.0
[M]- 525.13135 213.0
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.