CID 3053693

Brn 4040685

Structural Information

Molecular Formula
C16H30N6O5P
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN(C)P(=O)(O)OCCC[N+](C)(C)C
InChI
InChI=1S/C16H29N6O5P/c1-18(28(25,26)27-11-7-10-22(4,5)6)8-9-21-12-17-14-13(21)15(23)20(3)16(24)19(14)2/h12H,7-11H2,1-6H3/p+1
InChIKey
HPPXNINUAWOODO-UHFFFAOYSA-O
Compound name
3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-methylamino]-hydroxyphosphoryl]oxypropyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.20154 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.20882 195.7
[M+Na]+ 440.19076 203.7
[M-H]- 416.19426 197.1
[M+NH4]+ 435.23536 204.7
[M+K]+ 456.16470 197.3
[M+H-H2O]+ 400.19880 187.5
[M+HCOO]- 462.19974 219.3
[M+CH3COO]- 476.21539 227.7
[M+Na-2H]- 438.17621 202.1
[M]+ 417.20099 204.7
[M]- 417.20209 204.7
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.