CID 135741319

141684-35-7

Structural Information

Molecular Formula
C40H47N6O7P
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@H]1C[C@@H](O[C@@H]1COC(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)C4=CC=C(C=C4)OC)N5C=NC6=C5N=CNC6=O
InChI
InChI=1S/C40H47N6O7P/c1-27(2)46(28(3)4)54(51-22-10-21-41)53-34-23-36(45-26-44-37-38(45)42-25-43-39(37)47)52-35(34)24-50-40(29-11-8-7-9-12-29,30-13-17-32(48-5)18-14-30)31-15-19-33(49-6)20-16-31/h7-9,11-20,25-28,34-36H,10,22-24H2,1-6H3,(H,42,43,47)/t34-,35+,36+,54?/m0/s1
InChIKey
ZKGZROFWRPJVEB-XZYUMQGLSA-N
Compound name
3-[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.3244 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.33168 260.6
[M+Na]+ 777.31362 259.9
[M-H]- 753.31712 265.8
[M+NH4]+ 772.35822 251.7
[M+K]+ 793.28756 256.7
[M+H-H2O]+ 737.32166 238.0
[M+HCOO]- 799.32260 269.6
[M+CH3COO]- 813.33825 289.9
[M+Na-2H]- 775.29907 251.2
[M]+ 754.32385 260.5
[M]- 754.32495 260.5
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.