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
2
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 327.7
[M+Na]+ 1278.3521 337.7
[M-H]- 1254.3556 327.4
[M+NH4]+ 1273.3967 330.5
[M+K]+ 1294.3261 320.7
[M+H-H2O]+ 1238.3602 308.7
[M+HCOO]- 1300.3611 330.2
[M+CH3COO]- 1314.3768 337.8
[M+Na-2H]- 1276.3376 336.7
[M]+ 1255.3624 351.6
[M]- 1255.3634 351.6
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.