CID 496814

Nsc699494

Structural Information

Molecular Formula
C36H60FN6O9P
SMILES
CCCCCCCCCCCCCCCCCCNC1=NC(=O)N(C=C1F)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OC[C@@H]3CC[C@@H](O3)N4C=CC(=NC4=O)N)O
InChI
InChI=1S/C36H60FN6O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-39-34-28(37)24-43(36(46)41-34)33-23-29(44)30(52-33)26-50-53(47,48)49-25-27-18-19-32(51-27)42-22-20-31(38)40-35(42)45/h20,22,24,27,29-30,32-33,44H,2-19,21,23,25-26H2,1H3,(H,47,48)(H2,38,40,45)(H,39,41,46)/t27-,29-,30+,32+,33+/m0/s1
InChIKey
YEXWSSWBTKXUGQ-JPBPGGJBSA-N
Compound name
[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-[5-fluoro-4-(octadecylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.41437 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.42165 271.1
[M+Na]+ 793.40359 275.5
[M-H]- 769.40709 264.3
[M+NH4]+ 788.44819 270.8
[M+K]+ 809.37753 270.6
[M+H-H2O]+ 753.41163 264.8
[M+HCOO]- 815.41257 271.8
[M+CH3COO]- 829.42822 292.9
[M+Na-2H]- 791.38904 275.3
[M]+ 770.41382 275.4
[M]- 770.41492 275.4
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.