CID 3053696

Brn 1200881

Structural Information

Molecular Formula
C20H29N10O6P
SMILES
CCOP(=O)(NCCN1C=NC2=C1C(=O)N(C(=O)N2C)C)NCCN3C=NC4=C3C(=O)N(C(=O)N4C)C
InChI
InChI=1S/C20H29N10O6P/c1-6-36-37(35,23-7-9-29-11-21-15-13(29)17(31)27(4)19(33)25(15)2)24-8-10-30-12-22-16-14(30)18(32)28(5)20(34)26(16)3/h11-12H,6-10H2,1-5H3,(H2,23,24,35)
InChIKey
LYMFOCIVYJGNEH-UHFFFAOYSA-N
Compound name
7-[2-[[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-ethoxyphosphoryl]amino]ethyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.2009 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.20818 230.0
[M+Na]+ 559.19012 241.3
[M-H]- 535.19362 231.8
[M+NH4]+ 554.23472 230.8
[M+K]+ 575.16406 236.6
[M+H-H2O]+ 519.19816 217.8
[M+HCOO]- 581.19910 250.3
[M+CH3COO]- 595.21475 255.5
[M+Na-2H]- 557.17557 228.6
[M]+ 536.20035 241.9
[M]- 536.20145 241.9
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.