CID 101234326

251647-53-7

Structural Information

Molecular Formula
C50H58N7O9P
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1[C@H](O[C@H]([C@@H]1OCCOC)N2C=NC3=C(N=CN=C32)NC(=O)C4=CC=CC=C4)COC(C5=CC=CC=C5)(C6=CC=C(C=C6)OC)C7=CC=C(C=C7)OC
InChI
InChI=1S/C50H58N7O9P/c1-34(2)57(35(3)4)67(64-28-14-27-51)66-44-42(31-63-50(37-17-12-9-13-18-37,38-19-23-40(60-6)24-20-38)39-21-25-41(61-7)26-22-39)65-49(45(44)62-30-29-59-5)56-33-54-43-46(52-32-53-47(43)56)55-48(58)36-15-10-8-11-16-36/h8-13,15-26,32-35,42,44-45,49H,14,28-31H2,1-7H3,(H,52,53,55,58)/t42-,44-,45-,49-,67?/m1/s1
InChIKey
VPBYBQBHLYRLHG-HDMAWCRFSA-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]purin-6-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

931.4034 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 932.41068 295.3
[M+Na]+ 954.39262 303.2
[M-H]- 930.39612 291.3
[M+NH4]+ 949.43722 297.3
[M+K]+ 970.36656 291.9
[M+H-H2O]+ 914.40066 274.7
[M+HCOO]- 976.40160 297.6
[M+CH3COO]- 990.41725 317.9
[M+Na-2H]- 952.37807 302.8
[M]+ 931.40285 323.6
[M]- 931.40395 323.6
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.