CID 138395087

1401422-22-7

Structural Information

Molecular Formula
C53H55F17N7O7P
SMILES
CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2C3C[C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)CCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C6=CC=C(C=C6)OC)OP(N(C(C)C)C(C)C)OCCC#N
InChI
InChI=1S/C53H55F17N7O7P/c1-29(2)42(78)74-44-73-41-40(43(79)75-44)72-28-76(41)39-26-37(84-85(82-25-11-24-71)77(30(3)4)31(5)6)38(83-39)27-81-46(33-12-9-8-10-13-33,35-18-20-36(80-7)21-19-35)34-16-14-32(15-17-34)22-23-45(54,55)47(56,57)48(58,59)49(60,61)50(62,63)51(64,65)52(66,67)53(68,69)70/h8-10,12-21,28-31,37-39H,11,22-23,25-27H2,1-7H3,(H2,73,74,75,78,79)/t37-,38+,39?,46?,85?/m0/s1
InChIKey
NOGHXMRZDNHCTE-INEHKVIGSA-N
Compound name
N-[9-[(4S,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-[[[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]-(4-methoxyphenyl)-phenylmethoxy]methyl]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

1255.3629 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1256.3702 306.6
[M+Na]+ 1278.3521 306.9
[M+NH4]+ 1273.3967 306.9
[M+K]+ 1294.3261 307.9
[M-H]- 1254.3556 306.7
[M+Na-2H]- 1276.3376 308.1
[M]+ 1255.3624 306.7
[M]- 1255.3634 306.7
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.