CID 3052907

69387-83-3

Structural Information

Molecular Formula
C18H23N8O8P
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCOP(=O)(O)OCCN3C=NC4=C3C(=O)N(C(=O)N4C)C
InChI
InChI=1S/C18H23N8O8P/c1-21-13-11(15(27)23(3)17(21)29)25(9-19-13)5-7-33-35(31,32)34-8-6-26-10-20-14-12(26)16(28)24(4)18(30)22(14)2/h9-10H,5-8H2,1-4H3,(H,31,32)
InChIKey
GWIABIORHKAEEB-UHFFFAOYSA-N
Compound name
bis[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.13763 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.14491 219.3
[M+Na]+ 533.12685 232.1
[M-H]- 509.13035 219.9
[M+NH4]+ 528.17145 220.7
[M+K]+ 549.10079 228.4
[M+H-H2O]+ 493.13489 207.9
[M+HCOO]- 555.13583 236.9
[M+CH3COO]- 569.15148 242.4
[M+Na-2H]- 531.11230 216.7
[M]+ 510.13708 232.6
[M]- 510.13818 232.6
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.