CID 131822937

Cdp-dg(i-19:0/a-21:0)

Structural Information

Molecular Formula
C52H97N3O15P2
SMILES
CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC(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/C52H97N3O15P2/c1-5-43(4)34-30-26-22-18-14-10-6-7-11-16-20-24-28-32-36-48(57)68-44(39-65-47(56)35-31-27-23-19-15-12-8-9-13-17-21-25-29-33-42(2)3)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)/t43?,44-,45-,49+,50?,51-/m1/s1
InChIKey
QGCNMSAVFCBAQU-UUIKAOKDSA-N
Compound name
[(2R)-1-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-(17-methyloctadecanoyloxy)propan-2-yl] 18-methylicosanoate
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 320.1
[M+Na]+ 1088.6287 320.1
[M+NH4]+ 1083.6733 326.3
[M+K]+ 1104.6027 324.4
[M-H]- 1064.6322 316.2
[M+Na-2H]- 1086.6142 334.2
[M]+ 1065.6390 320.6
[M]- 1065.6400 320.6
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.