CID 135521369

Nsc650873

Structural Information

Molecular Formula
C42H57N8O8P
SMILES
CC(C)N(C(C)C)P(OCCC#N)O[C@@H]1C[C@H](O[C@H]1COC(=O)NCCCCCCNC(=O)OC(C)(C)C2=CC=C(C=C2)C3=CC=CC=C3)N4C=NC5=C4N=CNC5=O
InChI
InChI=1S/C42H57N8O8P/c1-29(2)50(30(3)4)59(55-24-14-21-43)58-34-25-36(49-28-48-37-38(49)46-27-47-39(37)51)56-35(34)26-54-40(52)44-22-12-7-8-13-23-45-41(53)57-42(5,6)33-19-17-32(18-20-33)31-15-10-9-11-16-31/h9-11,15-20,27-30,34-36H,7-8,12-14,22-26H2,1-6H3,(H,44,52)(H,45,53)(H,46,47,51)/t34-,35+,36+,59?/m1/s1
InChIKey
XNZNOMAAPCEKGO-KBYCYTGXSA-N
Compound name
2-(4-phenylphenyl)propan-2-yl N-[6-[[(2S,3R,5S)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxycarbonylamino]hexyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

832.4037 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 833.41098 288.3
[M+Na]+ 855.39292 292.8
[M-H]- 831.39642 281.9
[M+NH4]+ 850.43752 288.7
[M+K]+ 871.36686 284.7
[M+H-H2O]+ 815.40096 267.9
[M+HCOO]- 877.40190 289.1
[M+CH3COO]- 891.41755 306.1
[M+Na-2H]- 853.37837 295.9
[M]+ 832.40315 311.7
[M]- 832.40425 311.7
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.