CID 131822729

Cdp-dg(a-13:0/i-17:0)

Structural Information

Molecular Formula
C42H77N3O15P2
SMILES
CCC(C)CCCCCCCCC(=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)CCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C42H77N3O15P2/c1-5-33(4)24-20-16-13-14-17-21-25-37(46)55-29-34(58-38(47)26-22-18-12-10-8-6-7-9-11-15-19-23-32(2)3)30-56-61(51,52)60-62(53,54)57-31-35-39(48)40(49)41(59-35)45-28-27-36(43)44-42(45)50/h27-28,32-35,39-41,48-49H,5-26,29-31H2,1-4H3,(H,51,52)(H,53,54)(H2,43,44,50)/t33?,34-,35-,39+,40?,41-/m1/s1
InChIKey
XCNAOTSTXDNMDW-SRCBNSNESA-N
Compound name
[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(10-methyldodecanoyloxy)propan-2-yl] 15-methylhexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

925.483 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.49028 286.7
[M+Na]+ 948.47222 289.1
[M-H]- 924.47572 286.6
[M+NH4]+ 943.51682 310.1
[M+K]+ 964.44616 278.6
[M+H-H2O]+ 908.48026 269.4
[M+HCOO]- 970.48120 302.7
[M+CH3COO]- 984.49685 313.4
[M+Na-2H]- 946.45767 299.3
[M]+ 925.48245 289.7
[M]- 925.48355 289.7
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.