CID 136745830

251647-55-9

Structural Information

Molecular Formula
C47H60N7O10P
SMILES
CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)OP(N(C(C)C)C(C)C)OCCC#N)OCCOC
InChI
InChI=1S/C47H60N7O10P/c1-30(2)43(55)51-46-50-42-39(44(56)52-46)49-29-53(42)45-41(60-27-26-57-7)40(64-65(62-25-13-24-48)54(31(3)4)32(5)6)38(63-45)28-61-47(33-14-11-10-12-15-33,34-16-20-36(58-8)21-17-34)35-18-22-37(59-9)23-19-35/h10-12,14-23,29-32,38,40-41,45H,13,25-28H2,1-9H3,(H2,50,51,52,55,56)/t38-,40-,41-,45-,65?/m1/s1
InChIKey
LADCDGNEBIQAAU-SBCRAQIVSA-N
Compound name
N-[9-[(2R,3R,4R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-3-(2-methoxyethoxy)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

913.41394 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.42122 297.0
[M+Na]+ 936.40316 303.3
[M-H]- 912.40666 292.5
[M+NH4]+ 931.44776 298.3
[M+K]+ 952.37710 292.4
[M+H-H2O]+ 896.41120 276.9
[M+HCOO]- 958.41214 298.6
[M+CH3COO]- 972.42779 317.7
[M+Na-2H]- 934.38861 304.8
[M]+ 913.41339 322.8
[M]- 913.41449 322.8
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.