CID 131822998

Cdp-dg(i-22:0/i-18:0)

Structural Information

Molecular Formula
C52H97N3O15P2
SMILES
CC(C)CCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C52H97N3O15P2/c1-42(2)33-29-25-21-17-13-9-7-5-6-8-10-15-19-23-27-31-35-47(56)65-39-44(68-48(57)36-32-28-24-20-16-12-11-14-18-22-26-30-34-43(3)4)40-66-71(61,62)70-72(63,64)67-41-45-49(58)50(59)51(69-45)55-38-37-46(53)54-52(55)60/h37-38,42-45,49-51,58-59H,5-36,39-41H2,1-4H3,(H,61,62)(H,63,64)(H2,53,54,60)/t44-,45-,49+,50?,51-/m1/s1
InChIKey
NCTWARBLPBFSHM-QFBGIDFLSA-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-(16-methylheptadecanoyloxy)propyl] 20-methylhenicosanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1065.6395 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1066.6468 317.0
[M+Na]+ 1088.6287 319.5
[M-H]- 1064.6322 329.2
[M+NH4]+ 1083.6733 340.4
[M+K]+ 1104.6027 307.6
[M+H-H2O]+ 1048.6368 299.0
[M+HCOO]- 1110.6377 329.0
[M+CH3COO]- 1124.6534 336.8
[M+Na-2H]- 1086.6142 330.5
[M]+ 1065.6390 320.2
[M]- 1065.6400 320.2
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.