CID 131822673

Cdp-dg(22:5(4z,7z,10z,13z,16z)/22:5(4z,7z,10z,13z,16z))

Structural Information

Molecular Formula
C56H85N3O15P2
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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\CCCCC
InChI
InChI=1S/C56H85N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-51(60)69-45-48(72-52(61)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)46-70-75(65,66)74-76(67,68)71-47-49-53(62)54(63)55(73-49)59-44-43-50(57)58-56(59)64/h11-14,17-20,23-26,29-32,35-38,43-44,48-49,53-55,62-63H,3-10,15-16,21-22,27-28,33-34,39-42,45-47H2,1-2H3,(H,65,66)(H,67,68)(H2,57,58,64)/b13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-,38-36-/t48-,49-,53+,54?,55-/m1/s1
InChIKey
TYMFZPIDGCDBLP-XSRCAYSFSA-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-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1101.5455 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1102.5528 324.2
[M+Na]+ 1124.5347 331.5
[M-H]- 1100.5382 328.5
[M+NH4]+ 1119.5793 335.8
[M+K]+ 1140.5087 327.8
[M+H-H2O]+ 1084.5428 307.9
[M+HCOO]- 1146.5437 335.9
[M+CH3COO]- 1160.5594 336.6
[M+Na-2H]- 1122.5202 324.5
[M]+ 1101.5450 328.8
[M]- 1101.5460 328.8
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.