CID 496370

Nsc687376

Structural Information

Molecular Formula
C36H57N8O10P
SMILES
CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1C)[C@@H]2CC[C@@H](O2)COP(=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/C36H57N8O10P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30(45)38-33-25(2)21-43(35(47)39-33)31-19-18-27(53-31)23-51-55(49,50)52-24-29-28(41-42-37)20-32(54-29)44-22-26(3)34(46)40-36(44)48/h21-22,27-29,31-32H,4-20,23-24H2,1-3H3,(H,49,50)(H,40,46,48)(H,38,39,45,47)/t27-,28-,29+,31+,32+/m1/s1
InChIKey
XTLNLVUMHSHILS-IDXIAUNTSA-N
Compound name
[(2R,3R,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,5S)-5-[4-(hexadecanoylamino)-5-methyl-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

792.39355 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.40083 267.7
[M+Na]+ 815.38277 271.6
[M-H]- 791.38627 264.2
[M+NH4]+ 810.42737 269.4
[M+K]+ 831.35671 267.8
[M+H-H2O]+ 775.39081 253.7
[M+HCOO]- 837.39175 270.3
[M+CH3COO]- 851.40740 296.2
[M+Na-2H]- 813.36822 284.7
[M]+ 792.39300 289.6
[M]- 792.39410 289.6
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.