CID 131822986

Cdp-dg(i-22:0/18:2(9z,11z))

Structural Information

Molecular Formula
C52H93N3O15P2
SMILES
CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)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/C52H93N3O15P2/c1-4-5-6-7-8-9-10-11-14-19-22-25-28-31-34-37-48(57)68-44(40-65-47(56)36-33-30-27-24-21-18-16-13-12-15-17-20-23-26-29-32-35-43(2)3)41-66-71(61,62)70-72(63,64)67-42-45-49(58)50(59)51(69-45)55-39-38-46(53)54-52(55)60/h9-11,14,38-39,43-45,49-51,58-59H,4-8,12-13,15-37,40-42H2,1-3H3,(H,61,62)(H,63,64)(H2,53,54,60)/b10-9-,14-11-/t44-,45-,49+,50?,51-/m1/s1
InChIKey
ANWDVNPCXLXVRX-APYFJBOSSA-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-[(9Z,11Z)-octadeca-9,11-dienoyl]oxypropyl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1061.6082 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1062.6155 317.0
[M+Na]+ 1084.5974 317.9
[M+NH4]+ 1079.6420 322.5
[M+K]+ 1100.5714 321.4
[M-H]- 1060.6009 313.5
[M+Na-2H]- 1082.5829 330.3
[M]+ 1061.6077 317.7
[M]- 1061.6087 317.7
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.