CID 131822612

Cdp-dg(16:1(9z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C50H79N3O15P2
SMILES
CCCCCC/C=C\CCCCCCCC(=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)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C50H79N3O15P2/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-46(55)66-42(39-63-45(54)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2)40-64-69(59,60)68-70(61,62)65-41-43-47(56)48(57)49(67-43)53-38-37-44(51)52-50(53)58/h5,7,11,13-14,16-18,20-21,24,26,30,32,37-38,42-43,47-49,56-57H,3-4,6,8-10,12,15,19,22-23,25,27-29,31,33-36,39-41H2,1-2H3,(H,59,60)(H,61,62)(H2,51,52,58)/b7-5-,13-11-,16-14-,18-17-,21-20-,26-24-,32-30-/t42-,43-,47+,48?,49-/m1/s1
InChIKey
UFXGBIXPIKAAAK-ZTCFATFPSA-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-[(Z)-hexadec-9-enoyl]oxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1023.49866 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1024.5059 311.1
[M+Na]+ 1046.4879 317.7
[M-H]- 1022.4914 315.2
[M+NH4]+ 1041.5325 321.8
[M+K]+ 1062.4618 312.9
[M+H-H2O]+ 1006.4959 295.1
[M+HCOO]- 1068.4969 322.7
[M+CH3COO]- 1082.5125 325.1
[M+Na-2H]- 1044.4733 311.6
[M]+ 1023.4981 314.5
[M]- 1023.4992 314.5
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.