CID 53477941

Cdp-dg(18:1(9z)/18:2(9z,12z))

Structural Information

Molecular Formula
C48H83N3O15P2
SMILES
CCCCCCCC/C=C\CCCCCCCC(=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)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C48H83N3O15P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43(52)61-37-40(64-44(53)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-62-67(57,58)66-68(59,60)63-39-41-45(54)46(55)47(65-41)51-36-35-42(49)50-48(51)56/h12,14,17-20,35-36,40-41,45-47,54-55H,3-11,13,15-16,21-34,37-39H2,1-2H3,(H,57,58)(H,59,60)(H2,49,50,56)/b14-12-,19-17-,20-18-/t40-,41-,45+,46?,47-/m1/s1
InChIKey
UJQQGEDCLSFEMD-LTKIUGHASA-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,12Z)-octadeca-9,12-dienoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

1003.52997 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1004.5372 311.7
[M+Na]+ 1026.5192 316.3
[M-H]- 1002.5227 313.1
[M+NH4]+ 1021.5638 321.1
[M+K]+ 1042.4931 312.5
[M+H-H2O]+ 986.52723 295.5
[M+HCOO]- 1048.5282 320.7
[M+CH3COO]- 1062.5438 323.9
[M+Na-2H]- 1024.5046 313.2
[M]+ 1003.5294 315.3
[M]- 1003.5305 315.3
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.