CID 131822693

Cdp-dg(22:6(4z,7z,10z,13z,16z,19z)/20:3(5z,8z,11z))

Structural Information

Molecular Formula
C54H83N3O15P2
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)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/C54H83N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-49(58)67-43-46(70-50(59)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2)44-68-73(63,64)72-74(65,66)69-45-47-51(60)52(61)53(71-47)57-42-41-48(55)56-54(57)62/h5,7,11,13,17-20,22,24,26-29,32-35,41-42,46-47,51-53,60-61H,3-4,6,8-10,12,14-16,21,23,25,30-31,36-40,43-45H2,1-2H3,(H,63,64)(H,65,66)(H2,55,56,62)/b7-5-,13-11-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-,35-33-/t46-,47-,51+,52?,53-/m1/s1
InChIKey
UEAIGCRHGJWCMI-GXZJBQBLSA-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-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (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

1075.5299 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1076.5372 319.9
[M+Na]+ 1098.5191 327.0
[M-H]- 1074.5226 324.1
[M+NH4]+ 1093.5637 331.2
[M+K]+ 1114.4931 322.9
[M+H-H2O]+ 1058.5272 303.7
[M+HCOO]- 1120.5281 331.5
[M+CH3COO]- 1134.5438 332.8
[M+Na-2H]- 1096.5046 320.2
[M]+ 1075.5294 324.1
[M]- 1075.5304 324.1
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.