CID 3052898

Brn 4165485

Structural Information

Molecular Formula
C15H27N5O6P
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCOP(=O)(O)OCCC[N+](C)(C)C
InChI
InChI=1S/C15H26N5O6P/c1-17-13-12(14(21)18(2)15(17)22)19(11-16-13)7-10-26-27(23,24)25-9-6-8-20(3,4)5/h11H,6-10H2,1-5H3/p+1
InChIKey
NSABZWMURDOTCG-UHFFFAOYSA-O
Compound name
3-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy-hydroxyphosphoryl]oxypropyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.1699 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.17718 192.3
[M+Na]+ 427.15912 201.3
[M-H]- 403.16262 192.3
[M+NH4]+ 422.20372 201.4
[M+K]+ 443.13306 194.3
[M+H-H2O]+ 387.16716 184.5
[M+HCOO]- 449.16810 214.9
[M+CH3COO]- 463.18375 218.8
[M+Na-2H]- 425.14457 199.2
[M]+ 404.16935 201.8
[M]- 404.17045 201.8
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.