CID 131822831

Cdp-dg(i-13:0/i-12:0)

Structural Information

Molecular Formula
C37H67N3O15P2
SMILES
CC(C)CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H](C([C@@H](O1)N2C=CC(=NC2=O)N)O)O)OC(=O)CCCCCCCCC(C)C
InChI
InChI=1S/C37H67N3O15P2/c1-27(2)18-14-10-6-5-7-12-16-20-32(41)50-24-29(53-33(42)21-17-13-9-8-11-15-19-28(3)4)25-51-56(46,47)55-57(48,49)52-26-30-34(43)35(44)36(54-30)40-23-22-31(38)39-37(40)45/h22-23,27-30,34-36,43-44H,5-21,24-26H2,1-4H3,(H,46,47)(H,48,49)(H2,38,39,45)/t29-,30-,34+,35?,36-/m1/s1
InChIKey
WRKQTBIWOSNSKX-AACFOHPMSA-N
Compound name
[(2R)-3-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(10-methylundecanoyloxy)propyl] 11-methyldodecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

855.4047 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.41198 271.2
[M+Na]+ 878.39392 273.6
[M-H]- 854.39742 271.0
[M+NH4]+ 873.43852 271.5
[M+K]+ 894.36786 263.8
[M+H-H2O]+ 838.40196 254.4
[M+HCOO]- 900.40290 272.7
[M+CH3COO]- 914.41855 301.2
[M+Na-2H]- 876.37937 283.4
[M]+ 855.40415 274.1
[M]- 855.40525 274.1
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.