CID 3053695

Brn 4042880

Structural Information

Molecular Formula
C17H32N6O5P
SMILES
CCN(CCN1C=NC2=C1C(=O)N(C(=O)N2C)C)P(=O)(O)OCCC[N+](C)(C)C
InChI
InChI=1S/C17H31N6O5P/c1-7-22(29(26,27)28-12-8-11-23(4,5)6)10-9-21-13-18-15-14(21)16(24)20(3)17(25)19(15)2/h13H,7-12H2,1-6H3/p+1
InChIKey
YDOOMPPCSBGLTG-UHFFFAOYSA-O
Compound name
3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl-ethylamino]-hydroxyphosphoryl]oxypropyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.2172 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.22448 200.3
[M+Na]+ 454.20642 207.9
[M-H]- 430.20992 201.5
[M+NH4]+ 449.25102 208.7
[M+K]+ 470.18036 201.3
[M+H-H2O]+ 414.21446 192.0
[M+HCOO]- 476.21540 223.6
[M+CH3COO]- 490.23105 230.6
[M+Na-2H]- 452.19187 206.3
[M]+ 431.21665 209.7
[M]- 431.21775 209.7
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.