CID 131822762

Cdp-dg(a-17:0/i-14:0)

Structural Information

Molecular Formula
C43H79N3O15P2
SMILES
CCC(C)CCCCCCCCCCCCC(=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)CCCCCCCCCCC(C)C
InChI
InChI=1S/C43H79N3O15P2/c1-5-34(4)25-21-17-13-8-6-7-9-14-18-22-26-38(47)56-30-35(59-39(48)27-23-19-15-11-10-12-16-20-24-33(2)3)31-57-62(52,53)61-63(54,55)58-32-36-40(49)41(50)42(60-36)46-29-28-37(44)45-43(46)51/h28-29,33-36,40-42,49-50H,5-27,30-32H2,1-4H3,(H,52,53)(H,54,55)(H2,44,45,51)/t34?,35-,36-,40+,41?,42-/m1/s1
InChIKey
KCDMSEKJTDLOMM-KMUBYDIESA-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-(12-methyltridecanoyloxy)propyl] 14-methylhexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

939.49866 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 940.50594 289.7
[M+Na]+ 962.48788 292.2
[M-H]- 938.49138 289.7
[M+NH4]+ 957.53248 313.2
[M+K]+ 978.46182 281.6
[M+H-H2O]+ 922.49592 272.4
[M+HCOO]- 984.49686 305.4
[M+CH3COO]- 998.51251 315.8
[M+Na-2H]- 960.47333 302.5
[M]+ 939.49811 292.8
[M]- 939.49921 292.8
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.