CID 131822621

Cdp-dg(18:2(9z,12z)/16:1(9z))

Structural Information

Molecular Formula
C46H79N3O15P2
SMILES
CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@@H](C([C@@H](O1)N2C=CC(=NC2=O)N)O)O
InChI
InChI=1S/C46H79N3O15P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-41(50)59-35-38(62-42(51)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2)36-60-65(55,56)64-66(57,58)61-37-39-43(52)44(53)45(63-39)49-34-33-40(47)48-46(49)54/h11,13-14,16-18,33-34,38-39,43-45,52-53H,3-10,12,15,19-32,35-37H2,1-2H3,(H,55,56)(H,57,58)(H2,47,48,54)/b13-11-,16-14-,18-17-/t38-,39-,43+,44?,45-/m1/s1
InChIKey
CMNKORCTCPAYAW-KBEDRONISA-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-[(Z)-hexadec-9-enoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

975.49866 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 976.50594 305.6
[M+Na]+ 998.48788 310.6
[M-H]- 974.49138 307.8
[M+NH4]+ 993.53248 315.1
[M+K]+ 1014.4618 306.0
[M+H-H2O]+ 958.49592 289.6
[M+HCOO]- 1020.4969 315.5
[M+CH3COO]- 1034.5125 319.1
[M+Na-2H]- 996.47333 306.8
[M]+ 975.49811 308.7
[M]- 975.49921 308.7
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.