CID 131822692

Cdp-dg(22:6(4z,7z,10z,13z,16z,19z)/20:2(11z,14z))

Structural Information

Molecular Formula
C54H85N3O15P2
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCC(=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/C54H85N3O15P2/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/h5,7,11-14,17-20,22,24,27,29,33,35,41-42,46-47,51-53,60-61H,3-4,6,8-10,15-16,21,23,25-26,28,30-32,34,36-40,43-45H2,1-2H3,(H,63,64)(H,65,66)(H2,55,56,62)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,29-27-,35-33-/t46-,47-,51+,52?,53-/m1/s1
InChIKey
QBMINZFBMMQRLD-SEZWLSAZSA-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-[(11Z,14Z)-icosa-11,14-dienoyl]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

1077.5455 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1078.5528 321.2
[M+Na]+ 1100.5347 327.7
[M-H]- 1076.5382 324.6
[M+NH4]+ 1095.5793 332.2
[M+K]+ 1116.5087 324.1
[M+H-H2O]+ 1060.5428 305.0
[M+HCOO]- 1122.5437 332.1
[M+CH3COO]- 1136.5594 333.7
[M+Na-2H]- 1098.5202 322.2
[M]+ 1077.5450 325.6
[M]- 1077.5460 325.6
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.