CID 131822747

Cdp-dg(a-15:0/i-17:0)

Structural Information

Molecular Formula
C44H81N3O15P2
SMILES
CCC(C)CCCCCCCCCCC(=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)CCCCCCCCCCCCCC(C)C
InChI
InChI=1S/C44H81N3O15P2/c1-5-35(4)26-22-18-14-11-12-15-19-23-27-39(48)57-31-36(60-40(49)28-24-20-16-10-8-6-7-9-13-17-21-25-34(2)3)32-58-63(53,54)62-64(55,56)59-33-37-41(50)42(51)43(61-37)47-30-29-38(45)46-44(47)52/h29-30,34-37,41-43,50-51H,5-28,31-33H2,1-4H3,(H,53,54)(H,55,56)(H2,45,46,52)/t35?,36-,37-,41+,42?,43-/m1/s1
InChIKey
JMGDZIRWDPTCGQ-QGLUAQJLSA-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-(12-methyltetradecanoyloxy)propan-2-yl] 15-methylhexadecanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

953.5143 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 954.52158 301.5
[M+Na]+ 976.50352 305.6
[M+NH4]+ 971.54812 303.0
[M+K]+ 992.47746 299.7
[M-H]- 952.50702 295.2
[M+Na-2H]- 974.48897 308.8
[M]+ 953.51375 302.0
[M]- 953.51485 302.0
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.