CID 131822778

Cdp-dg(a-21:0/i-13:0)

Structural Information

Molecular Formula
C46H85N3O15P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=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)CCCCCCCCCC(C)C
InChI
InChI=1S/C46H85N3O15P2/c1-5-37(4)28-24-20-16-12-10-8-6-7-9-11-13-17-21-25-29-41(50)59-33-38(62-42(51)30-26-22-18-14-15-19-23-27-36(2)3)34-60-65(55,56)64-66(57,58)61-35-39-43(52)44(53)45(63-39)49-32-31-40(47)48-46(49)54/h31-32,36-39,43-45,52-53H,5-30,33-35H2,1-4H3,(H,55,56)(H,57,58)(H2,47,48,54)/t37?,38-,39-,43+,44?,45-/m1/s1
InChIKey
IKGJNRFKEPRDQW-OMKZYDKFSA-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-(11-methyldodecanoyloxy)propyl] 18-methylicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

981.5456 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 982.55288 298.9
[M+Na]+ 1004.5348 301.4
[M-H]- 980.53832 298.8
[M+NH4]+ 999.57942 322.5
[M+K]+ 1020.5088 290.3
[M+H-H2O]+ 964.54286 281.3
[M+HCOO]- 1026.5438 313.5
[M+CH3COO]- 1040.5595 323.0
[M+Na-2H]- 1002.5203 311.9
[M]+ 981.54505 302.0
[M]- 981.54615 302.0
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.