CID 11980069

Brn 5219512

Structural Information

Molecular Formula
C18H21N12O12PS
SMILES
C1=C(C(=O)N(C(=O)N1)CCNP(=S)(NCCN2C(=O)C(=CNC2=O)[N+](=O)[O-])NCCN3C(=O)C(=CNC3=O)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C18H21N12O12PS/c31-13-10(28(37)38)7-19-16(34)25(13)4-1-22-43(44,23-2-5-26-14(32)11(29(39)40)8-20-17(26)35)24-3-6-27-15(33)12(30(41)42)9-21-18(27)36/h7-9H,1-6H2,(H,19,34)(H,20,35)(H,21,36)(H3,22,23,24,44)
InChIKey
OUDPGYKBERHYDG-UHFFFAOYSA-N
Compound name
3-[2-[bis[2-(5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)ethylamino]phosphinothioylamino]ethyl]-5-nitro-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

660.086 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.09328 219.8
[M+Na]+ 683.07522 226.1
[M+NH4]+ 678.11982 224.9
[M+K]+ 699.04916 223.6
[M-H]- 659.07872 219.0
[M+Na-2H]- 681.06067 241.1
[M]+ 660.08545 222.9
[M]- 660.08655 222.9
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.