CID 131822685

Cdp-dg(22:5(7z,10z,13z,16z,19z)/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C56H83N3O15P2
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=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/C56H83N3O15P2/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/h5-8,11-14,17-20,23-26,29-32,36,38,43-44,48-49,53-55,62-63H,3-4,9-10,15-16,21-22,27-28,33-35,37,39-42,45-47H2,1-2H3,(H,65,66)(H,67,68)(H2,57,58,64)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,38-36-/t48-,49-,53+,54?,55-/m1/s1
InChIKey
SZNICWKEIHLALQ-SAEOFACASA-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,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1099.5299 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1100.5372 323.0
[M+Na]+ 1122.5191 330.9
[M-H]- 1098.5226 328.1
[M+NH4]+ 1117.5637 335.0
[M+K]+ 1138.4931 326.7
[M+H-H2O]+ 1082.5272 306.8
[M+HCOO]- 1144.5281 335.5
[M+CH3COO]- 1158.5438 335.8
[M+Na-2H]- 1120.5046 322.6
[M]+ 1099.5294 327.4
[M]- 1099.5304 327.4
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.