CID 456108

Nsc680414

Structural Information

Molecular Formula
C35H55N8O11P
SMILES
CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)N=[N+]=[N-]
InChI
InChI=1S/C35H55N8O11P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30(45)37-29-17-18-42(34(47)38-29)32-20-26(27(22-44)52-32)54-55(49,50)51-23-28-25(40-41-36)19-31(53-28)43-21-24(2)33(46)39-35(43)48/h17-18,21,25-28,31-32,44H,3-16,19-20,22-23H2,1-2H3,(H,49,50)(H,39,46,48)(H,37,38,45,47)/t25-,26-,27+,28+,31+,32+/m0/s1
InChIKey
ZWJKQEGZOCDDKU-SJGMKDMWSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

794.3728 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.38008 266.5
[M+Na]+ 817.36202 269.9
[M-H]- 793.36552 262.7
[M+NH4]+ 812.40662 267.9
[M+K]+ 833.33596 266.9
[M+H-H2O]+ 777.37006 252.6
[M+HCOO]- 839.37100 268.9
[M+CH3COO]- 853.38665 293.9
[M+Na-2H]- 815.34747 283.3
[M]+ 794.37225 287.2
[M]- 794.37335 287.2
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.