CID 138395086

1401422-21-6

Structural Information

Molecular Formula
C54H57F17N7O8P
SMILES
CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2C3C[C@@H]([C@H](O3)COC(C4=CC=C(C=C4)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)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)OP(N(C(C)C)C(C)C)OCCC#N
InChI
InChI=1S/C54H57F17N7O8P/c1-29(2)43(79)75-45-74-42-41(44(80)76-45)73-28-77(42)40-26-38(86-87(84-25-9-24-72)78(30(3)4)31(5)6)39(85-40)27-83-47(34-14-18-36(81-7)19-15-34,35-16-20-37(82-8)21-17-35)33-12-10-32(11-13-33)22-23-46(55,56)48(57,58)49(59,60)50(61,62)51(63,64)52(65,66)53(67,68)54(69,70)71/h10-21,28-31,38-40H,9,22-23,25-27H2,1-8H3,(H2,74,75,76,79,80)/t38-,39+,40?,87?/m0/s1
InChIKey
VTRKCHXDEIVAGQ-VSVFBYLCSA-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]-bis(4-methoxyphenyl)methoxy]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

1285.3735 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1286.3808 331.0
[M+Na]+ 1308.3627 340.8
[M-H]- 1284.3662 330.7
[M+NH4]+ 1303.4073 333.7
[M+K]+ 1324.3367 323.6
[M+H-H2O]+ 1268.3708 312.3
[M+HCOO]- 1330.3717 333.3
[M+CH3COO]- 1344.3874 341.2
[M+Na-2H]- 1306.3482 340.4
[M]+ 1285.3730 354.3
[M]- 1285.3740 354.3
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.