CID 3069078

84295-08-9

Structural Information

Molecular Formula
C21H30N9O6PS
SMILES
CC1=CC(=O)N(C(=O)N1)CCNP(=S)(NCCN2C(=O)C=C(NC2=O)C)NCCN3C(=O)C=C(NC3=O)C
InChI
InChI=1S/C21H30N9O6PS/c1-13-10-16(31)28(19(34)25-13)7-4-22-37(38,23-5-8-29-17(32)11-14(2)26-20(29)35)24-6-9-30-18(33)12-15(3)27-21(30)36/h10-12H,4-9H2,1-3H3,(H,25,34)(H,26,35)(H,27,36)(H3,22,23,24,38)
InChIKey
JHMFUMDWUWBLFC-UHFFFAOYSA-N
Compound name
3-[2-[bis[2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)ethylamino]phosphinothioylamino]ethyl]-6-methyl-1H-pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

567.17773 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 568.18501 227.6
[M+Na]+ 590.16695 236.4
[M+NH4]+ 585.21155 224.8
[M+K]+ 606.14089 233.1
[M-H]- 566.17045 226.3
[M+Na-2H]- 588.15240 229.5
[M]+ 567.17718 227.9
[M]- 567.17828 227.9
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.