CID 49767013

Nsc704529

Structural Information

Molecular Formula
C49H83N6O11PS
SMILES
CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)CO)OP(=O)(O)OC[C@H]3O[C@H](CS3)N4C=CC(=NC4=O)NC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C49H83N6O11PS/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-43(57)50-41-31-33-54(48(59)52-41)45-35-39(40(36-56)64-45)66-67(61,62)63-37-47-65-46(38-68-47)55-34-32-42(53-49(55)60)51-44(58)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-34,39-40,45-47,56H,3-30,35-38H2,1-2H3,(H,61,62)(H,50,52,57,59)(H,51,53,58,60)/t39-,40+,45+,46+,47-/m0/s1
InChIKey
WSTUYJCGRHBJGU-YFVJNZNLSA-N
Compound name
[(2R,3S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] [(2S,5R)-5-[4-(hexadecanoylamino)-2-oxopyrimidin-1-yl]-1,3-oxathiolan-2-yl]methyl hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

994.5578 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.56508 309.6
[M+Na]+ 1017.5470 314.8
[M-H]- 993.55052 305.2
[M+NH4]+ 1012.5916 310.2
[M+K]+ 1033.5210 306.5
[M+H-H2O]+ 977.55506 292.9
[M+HCOO]- 1039.5560 310.2
[M+CH3COO]- 1053.5717 328.0
[M+Na-2H]- 1015.5325 316.2
[M]+ 994.55725 321.6
[M]- 994.55835 321.6
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.