CID 3053691

Brn 4165484

Structural Information

Molecular Formula
C15H28N6O5P
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNP(=O)(O)OCCC[N+](C)(C)C
InChI
InChI=1S/C15H27N6O5P/c1-18-13-12(14(22)19(2)15(18)23)20(11-16-13)8-7-17-27(24,25)26-10-6-9-21(3,4)5/h11H,6-10H2,1-5H3,(H-,17,24,25)/p+1
InChIKey
XRJIJEZCSMTHJF-UHFFFAOYSA-O
Compound name
3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-hydroxyphosphoryl]oxypropyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.18588 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.19316 192.7
[M+Na]+ 426.17510 201.0
[M-H]- 402.17860 192.7
[M+NH4]+ 421.21970 201.6
[M+K]+ 442.14904 193.4
[M+H-H2O]+ 386.18314 184.7
[M+HCOO]- 448.18408 216.1
[M+CH3COO]- 462.19973 221.7
[M+Na-2H]- 424.16055 200.1
[M]+ 403.18533 200.1
[M]- 403.18643 200.1
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.