CID 16727510

Nsc699495

Structural Information

Molecular Formula
C34H53FN5O11P
SMILES
CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2CC[C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3CO)N4C=C(C(=O)NC4=O)F
InChI
InChI=1S/C34H53FN5O11P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-29(42)36-28-18-19-39(33(44)37-28)30-17-16-24(49-30)23-48-52(46,47)51-26-20-31(50-27(26)22-41)40-21-25(35)32(43)38-34(40)45/h18-19,21,24,26-27,30-31,41H,2-17,20,22-23H2,1H3,(H,46,47)(H,38,43,45)(H,36,37,42,44)/t24-,26-,27+,30+,31+/m0/s1
InChIKey
LUGZURDZXVNKMH-JXNLRDJHSA-N
Compound name
[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

757.3463 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.35358 259.9
[M+Na]+ 780.33552 263.6
[M-H]- 756.33902 254.1
[M+NH4]+ 775.38012 259.5
[M+K]+ 796.30946 257.7
[M+H-H2O]+ 740.34356 244.0
[M+HCOO]- 802.34450 260.8
[M+CH3COO]- 816.36015 284.6
[M+Na-2H]- 778.32097 262.5
[M]+ 757.34575 263.0
[M]- 757.34685 263.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.