CID 135493967

Nsc685585

Structural Information

Molecular Formula
C40H48N5O11P
SMILES
CC(C)(C)C(=O)OCOP(=O)(OCCOCN1C=NC2=C1N=C(NC2=O)NC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=C(C=C5)OC)OCOC(=O)C(C)(C)C
InChI
InChI=1S/C40H48N5O11P/c1-38(2,3)35(47)52-26-55-57(49,56-27-53-36(48)39(4,5)6)54-23-22-51-25-45-24-41-32-33(45)42-37(43-34(32)46)44-40(28-14-10-8-11-15-28,29-16-12-9-13-17-29)30-18-20-31(50-7)21-19-30/h8-21,24H,22-23,25-27H2,1-7H3,(H2,42,43,44,46)
InChIKey
RWPSCRGRMGCHBY-UHFFFAOYSA-N
Compound name
[2,2-dimethylpropanoyloxymethoxy-[2-[[2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-6-oxo-1H-purin-9-yl]methoxy]ethoxy]phosphoryl]oxymethyl 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

805.3088 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.31608 277.6
[M+Na]+ 828.29802 273.2
[M-H]- 804.30152 283.1
[M+NH4]+ 823.34262 265.9
[M+K]+ 844.27196 276.1
[M+H-H2O]+ 788.30606 261.5
[M+HCOO]- 850.30700 288.3
[M+CH3COO]- 864.32265 290.4
[M+Na-2H]- 826.28347 258.0
[M]+ 805.30825 272.8
[M]- 805.30935 272.8
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.